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

C31H37ClN4O6S2 — CID 22893972

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

(4-nitrophenyl)methyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride (PubChem CID 22893972) has the molecular formula C31H37ClN4O6S2 and a molecular weight of 661.25 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride
• PubChem CID: 22893972
• Molecular Formula: C31H37ClN4O6S2
• Molecular Weight: 661.25 g/mol
• Exact Mass: 660.18
• IUPAC Name: (4-nitrophenyl)methyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride
• SMILES: C#CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccsc2)CC1.Cl
• InChI: InChI=1S/C31H36N4O6S2.ClH/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;1H/t26-;/m0./s1
• InChIKey: WKYBFOGCJJCXAH-SNYZSRNZSA-N
• XLogP: 5.61
• TPSA: 113.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.25
LogP ≤ 5	5.61
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-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride?

The IUPAC name of (4-nitrophenyl)methyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride (CID 22893972) is (4-nitrophenyl)methyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride.

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

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

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

The InChIKey is WKYBFOGCJJCXAH-SNYZSRNZSA-N. The full InChI is InChI=1S/C31H36N4O6S2.ClH/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;1H/t26-;/m0./s1.

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

(4-nitrophenyl)methyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride has a molecular weight of 661.25 g/mol, XLogP of 5.61, 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-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate;hydrochloride is sourced from PubChem (CID 22893972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).