4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane

C31H44N6O5S2 — CID 72837060

About 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane

4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane (PubChem CID 72837060) has the molecular formula C31H44N6O5S2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane.

Molecular Properties

• Compound Name: 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane
• PubChem CID: 72837060
• Molecular Formula: C31H44N6O5S2
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.28
• IUPAC Name: 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane
• SMILES: S.[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(N3CCCCC3=O)c2)C(=O)N2CCC(CCCC(=O)NC)CC2)c1
• InChI: InChI=1S/C31H42N6O5S.H2S/c1-34-28(38)12-5-7-22-14-17-36(18-15-22)31(40)27(20-23-8-4-9-24(19-23)30(32)33)35-43(41,42)26-11-6-10-25(21-26)37-16-3-2-13-29(37)39;/h4,6,8-11,19,21-22,27,35H,2-3,5,7,12-18,20H2,1H3,(H3,32,33)(H,34,38);1H2/t27-;/m0./s1
• InChIKey: KXQYSLGHWMUIKB-YCBFMBTMSA-N
• XLogP: 2.64
• TPSA: 165.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane?

The IUPAC name of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane (CID 72837060) is 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane.

What is the SMILES notation for 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane?

The canonical SMILES for 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane is S.[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(N3CCCCC3=O)c2)C(=O)N2CCC(CCCC(=O)NC)CC2)c1.

What is the InChIKey of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane?

The InChIKey is KXQYSLGHWMUIKB-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H42N6O5S.H2S/c1-34-28(38)12-5-7-22-14-17-36(18-15-22)31(40)27(20-23-8-4-9-24(19-23)30(32)33)35-43(41,42)26-11-6-10-25(21-26)37-16-3-2-13-29(37)39;/h4,6,8-11,19,21-22,27,35H,2-3,5,7,12-18,20H2,1H3,(H3,32,33)(H,34,38);1H2/t27-;/m0./s1.

What are the key properties of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane?

4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane has a molecular weight of 644.86 g/mol, XLogP of 2.64, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane is sourced from PubChem (CID 72837060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).