[email protected]
CAS 19580-36-0 4-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid molecular structure lightbox
CAS RN: 19580-36-0

4-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260619 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS19580-36-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

19580-36-0 / 4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

Standard CAS: 19580-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19580-36-0
Multi CAS
No
Molecular Formula
C12H16N2O4S
Molecular Weight
284.330000
Exact Mass
284.083078
SMILES
CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H16N2O4S/c1-13-6-8-14(9-7-13)19(17,18)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKey
GTJAJCVRIVTFGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.66
TPSA
77.92

LogP / Solubility

WLOGP
0.32
MLOGP
0.29
XLogP3
-1.9
Consensus LogP
-0.43
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us