N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C21H20ClN3O4S3 — CID 99801364

About N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 99801364) has the molecular formula C21H20ClN3O4S3 and a molecular weight of 510.06 g/mol. Its IUPAC name is N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
• PubChem CID: 99801364
• Molecular Formula: C21H20ClN3O4S3
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.03
• IUPAC Name: N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3cccs3)C2)c1
• InChI: InChI=1S/C21H20ClN3O4S3/c1-2-31(26,27)24-17-8-3-6-15(12-17)19-14-20(21-10-5-11-30-21)25(23-19)32(28,29)18-9-4-7-16(22)13-18/h3-13,20,24H,2,14H2,1H3/t20-/m0/s1
• InChIKey: UZLCHEOXKVUTGB-FQEVSTJZSA-N
• XLogP: 4.70
• TPSA: 95.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 99801364) is N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3cccs3)C2)c1.

What is the InChIKey of N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?

The InChIKey is UZLCHEOXKVUTGB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20ClN3O4S3/c1-2-31(26,27)24-17-8-3-6-15(12-17)19-14-20(21-10-5-11-30-21)25(23-19)32(28,29)18-9-4-7-16(22)13-18/h3-13,20,24H,2,14H2,1H3/t20-/m0/s1.

What are the key properties of N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?

N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 510.06 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 99801364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).