4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H21ClN4O2S3 — CID 87145420

IUPAC4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Nc2nc(C3(c4ccc(Cl)cc4)CCCC3)cs2)cc1
InChIInChI=1S/C23H21ClN4O2S3/c24-17-5-3-16(4-6-17)23(11-1-2-12-23)20-15-32-22(27-20)26-18-7-9-19(10-8-18)33(29,30)28-21-25-13-14-31-21/h3-10,13-15H,1-2,11-12H2,(H,25,28)(H,26,27)
InChIKeyXSCMCDOWGRCPFL-UHFFFAOYSA-N
MW517.10 g/mol
LogP6.66
Rot. Bonds7

About 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87145420) has the molecular formula C23H21ClN4O2S3 and a molecular weight of 517.10 g/mol. Its IUPAC name is 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87145420
Molecular FormulaC23H21ClN4O2S3
Molecular Weight517.10 g/mol
Exact Mass516.05
IUPAC Name4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Nc2nc(C3(c4ccc(Cl)cc4)CCCC3)cs2)cc1
InChIInChI=1S/C23H21ClN4O2S3/c24-17-5-3-16(4-6-17)23(11-1-2-12-23)20-15-32-22(27-20)26-18-7-9-19(10-8-18)33(29,30)28-21-25-13-14-31-21/h3-10,13-15H,1-2,11-12H2,(H,25,28)(H,26,27)
InChIKeyXSCMCDOWGRCPFL-UHFFFAOYSA-N
XLogP6.66
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.10
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87145420) is 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Nc2nc(C3(c4ccc(Cl)cc4)CCCC3)cs2)cc1.
What is the InChIKey of 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XSCMCDOWGRCPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S3/c24-17-5-3-16(4-6-17)23(11-1-2-12-23)20-15-32-22(27-20)26-18-7-9-19(10-8-18)33(29,30)28-21-25-13-14-31-21/h3-10,13-15H,1-2,11-12H2,(H,25,28)(H,26,27).
What are the key properties of 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 517.10 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87145420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).