N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C22H21N3O4S2 — CID 96543092

About N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 96543092) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 96543092
• Molecular Formula: C22H21N3O4S2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.10
• IUPAC Name: N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• SMILES: COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1
• InChI: InChI=1S/C22H21N3O4S2/c1-29-18-9-4-7-16(13-18)20-14-19(23-25(20)22(26)21-10-5-11-30-21)15-6-3-8-17(12-15)24-31(2,27)28/h3-13,20,24H,14H2,1-2H3/t20-/m0/s1
• InChIKey: VRKOIPWSLBCWIP-FQEVSTJZSA-N
• XLogP: 4.12
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 96543092) is N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1.

What is the InChIKey of N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is VRKOIPWSLBCWIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-29-18-9-4-7-16(13-18)20-14-19(23-25(20)22(26)21-10-5-11-30-21)15-6-3-8-17(12-15)24-31(2,27)28/h3-13,20,24H,14H2,1-2H3/t20-/m0/s1.

What are the key properties of N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 96543092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).