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

C21H21N3O5S3 — CID 41043587

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

N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 41043587) has the molecular formula C21H21N3O5S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 41043587
• Molecular Formula: C21H21N3O5S3
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.06
• IUPAC Name: N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2cccs2)cc1
• InChI: InChI=1S/C21H21N3O5S3/c1-29-17-8-10-18(11-9-17)32(27,28)24-20(21-7-4-12-30-21)14-19(22-24)15-5-3-6-16(13-15)23-31(2,25)26/h3-13,20,23H,14H2,1-2H3/t20-/m0/s1
• InChIKey: PEJAHHFSEWBZJN-FQEVSTJZSA-N
• XLogP: 3.67
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 41043587) is N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2cccs2)cc1.

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

The InChIKey is PEJAHHFSEWBZJN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O5S3/c1-29-17-8-10-18(11-9-17)32(27,28)24-20(21-7-4-12-30-21)14-19(22-24)15-5-3-6-16(13-15)23-31(2,25)26/h3-13,20,23H,14H2,1-2H3/t20-/m0/s1.

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

N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 491.62 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 41043587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).