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

C24H22ClN3O3S — CID 41094721

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

N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 41094721) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
• PubChem CID: 41094721
• Molecular Formula: C24H22ClN3O3S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.11
• IUPAC Name: N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)c1
• InChI: InChI=1S/C24H22ClN3O3S/c1-2-32(30,31)27-19-12-8-11-18(15-19)22-16-23(17-9-4-3-5-10-17)28(26-22)24(29)20-13-6-7-14-21(20)25/h3-15,23,27H,2,16H2,1H3/t23-/m0/s1
• InChIKey: HUKHKEAQMQQHFC-QHCPKHFHSA-N
• XLogP: 5.09
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 41094721) is N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

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

The canonical SMILES for N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)c1.

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

The InChIKey is HUKHKEAQMQQHFC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-2-32(30,31)27-19-12-8-11-18(15-19)22-16-23(17-9-4-3-5-10-17)28(26-22)24(29)20-13-6-7-14-21(20)25/h3-15,23,27H,2,16H2,1H3/t23-/m0/s1.

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

N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 467.98 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 41094721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).