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CAS 100632-58-4 N-Ethyl-N-heptyl-4-[(4-Mesylamino)phenyl]-4-oxobutanamide molecular structure lightbox
CAS RN: 100632-58-4

N-Ethyl-N-heptyl-4-[(4-Mesylamino)phenyl]-4-oxobutanamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100632-58-4
  • Purity/Analytical Methods: >99.0%
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100632-58-4 / N-ethyl-N-heptyl-4-[4-(methanesulfonamido)phenyl]-4-oxobutanamide

N-Ethyl-N-heptyl-4-(4-(methylsulfonamido)phenyl)-4-oxobutanamide | L3J9NB91E2 | UNII-L3J9NB91E2

Standard CAS: 100632-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100632-58-4
Multi CAS
No
Molecular Formula
C20H32N2O4S
Molecular Weight
396.500000
Exact Mass
396.208279
SMILES
CCCCCCCN(CC)C(=O)CCC(=O)C1=CC=C(C=C1)NS(=O)(=O)C
InChI
InChI=1S/C20H32N2O4S/c1-4-6-7-8-9-16-22(5-2)20(24)15-14-19(23)17-10-12-18(13-11-17)21-27(3,25)26/h10-13,21H,4-9,14-16H2,1-3H3
InChIKey
IJUIQGJHHJVHKP-UHFFFAOYSA-N
Synonyms
N-Ethyl-N-heptyl-4-(4-(methylsulfonamido)phenyl)-4-oxobutanamide L3J9NB91E2 UNII-L3J9NB91E2 Ibutilide fumarate impurity A [USP] Benzenebutanamide, N-ethyl-N-heptyl-4-[(methylsulfonyl)amino]-gamma-oxo-

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
1
Molar refractivity
109.49
TPSA
83.55

LogP / Solubility

WLOGP
3.84
MLOGP
3.4
XLogP3
3.2
Consensus LogP
3.48
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.98
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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