(4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate

C31H36N4O6S2 — CID 18407173

About (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate

(4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate (PubChem CID 18407173) has the molecular formula C31H36N4O6S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate
• PubChem CID: 18407173
• Molecular Formula: C31H36N4O6S2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.21
• IUPAC Name: (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate
• SMILES: C#CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccsc2)CC1
• InChI: InChI=1S/C31H36N4O6S2/c1-3-17-34(31(36)41-23-25-9-11-29(12-10-25)35(37)38)28-14-19-33(20-15-28)18-13-26(27-16-21-42-24-27)22-32(2)43(39,40)30-7-5-4-6-8-30/h1,4-12,16,21,24,26,28H,13-15,17-20,22-23H2,2H3
• InChIKey: IKCRJCZKRZFZBE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 113.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate?

The IUPAC name of (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate (CID 18407173) is (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate.

What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate?

The canonical SMILES for (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccsc2)CC1.

What is the InChIKey of (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate?

The InChIKey is IKCRJCZKRZFZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S2/c1-3-17-34(31(36)41-23-25-9-11-29(12-10-25)35(37)38)28-14-19-33(20-15-28)18-13-26(27-16-21-42-24-27)22-32(2)43(39,40)30-7-5-4-6-8-30/h1,4-12,16,21,24,26,28H,13-15,17-20,22-23H2,2H3.

What are the key properties of (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate?

(4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate has a molecular weight of 624.79 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 18407173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).