2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

C27H29ClN4O4S — CID 98398255

About 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 98398255) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 98398255
• Molecular Formula: C27H29ClN4O4S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
• InChI: InChI=1S/C27H29ClN4O4S/c28-21-9-7-20(8-10-21)24-18-25(26-6-5-17-36-26)32(30-24)27(33)19-29-22-11-13-23(14-12-22)37(34,35)31-15-3-1-2-4-16-31/h5-14,17,25,29H,1-4,15-16,18-19H2/t25-/m0/s1
• InChIKey: PPRGPHCWKTYECQ-VWLOTQADSA-N
• XLogP: 5.29
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 98398255) is 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1.

What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is PPRGPHCWKTYECQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c28-21-9-7-20(8-10-21)24-18-25(26-6-5-17-36-26)32(30-24)27(33)19-29-22-11-13-23(14-12-22)37(34,35)31-15-3-1-2-4-16-31/h5-14,17,25,29H,1-4,15-16,18-19H2/t25-/m0/s1.

What are the key properties of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?

2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 541.07 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 98398255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).