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CAS 1000018-21-2 Benzyl 4-(N-(tert-butoxycarbonyl)sulfaMoyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1000018-21-2

Benzyl 4-(N-(tert-butoxycarbonyl)sulfaMoyl)piperazine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250427 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1000018-21-2
  • Purity/Analytical Methods: >99.0%
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1000018-21-2 / benzyl 4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazine-1-carboxylate

1000018-21-2 | Benzyl 4-(N-(tert-butoxycarbonyl)sulfamoyl)piperazine-1-carboxylate | MFCD09864831

Standard CAS: 1000018-21-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000018-21-2
Multi CAS
No
Molecular Formula
C17H25N3O6S
Molecular Weight
399.500000
Exact Mass
399.146407
SMILES
CC(C)(C)OC(=O)NS(=O)(=O)N1CCN(CC1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H25N3O6S/c1-17(2,3)26-15(21)18-27(23,24)20-11-9-19(10-12-20)16(22)25-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,21)
InChIKey
KUDXQVYDLHKECF-UHFFFAOYSA-N
Synonyms
1000018-21-2 Benzyl 4-(N-(tert-butoxycarbonyl)sulfamoyl)piperazine-1-carboxylate MFCD09864831 1-Piperazinecarboxylic acid, 4-[[[(1,1-dimethylethoxy)carbonyl]amino]sulfonyl]-, phenylmethyl ester benzyl 4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
98.06
TPSA
105.25

LogP / Solubility

WLOGP
1.71
MLOGP
1.53
XLogP3
1.6
Consensus LogP
1.61
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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