(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride

C32H37Cl2N5O6S — CID 22893970

About (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride

(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride (PubChem CID 22893970) has the molecular formula C32H37Cl2N5O6S and a molecular weight of 690.65 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride
• PubChem CID: 22893970
• Molecular Formula: C32H37Cl2N5O6S
• Molecular Weight: 690.65 g/mol
• Exact Mass: 689.18
• IUPAC Name: (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride
• SMILES: CN(C[C@@H](CCN1CCC(N(CC#N)C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
• InChI: InChI=1S/C32H36ClN5O6S.ClH/c1-35(45(42,43)31-8-3-2-4-9-31)23-27(26-6-5-7-28(33)22-26)14-18-36-19-15-29(16-20-36)37(21-17-34)32(39)44-24-25-10-12-30(13-11-25)38(40)41;/h2-13,22,27,29H,14-16,18-21,23-24H2,1H3;1H/t27-;/m1./s1
• InChIKey: ZHWOFLJTRLEPOT-HZPIKELBSA-N
• XLogP: 6.09
• TPSA: 137.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride?

The IUPAC name of (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride (CID 22893970) is (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride.

What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride?

The canonical SMILES for (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride is CN(C[C@@H](CCN1CCC(N(CC#N)C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl.

What is the InChIKey of (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride?

The InChIKey is ZHWOFLJTRLEPOT-HZPIKELBSA-N. The full InChI is InChI=1S/C32H36ClN5O6S.ClH/c1-35(45(42,43)31-8-3-2-4-9-31)23-27(26-6-5-7-28(33)22-26)14-18-36-19-15-29(16-20-36)37(21-17-34)32(39)44-24-25-10-12-30(13-11-25)38(40)41;/h2-13,22,27,29H,14-16,18-21,23-24H2,1H3;1H/t27-;/m1./s1.

What are the key properties of (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride?

(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride has a molecular weight of 690.65 g/mol, XLogP of 6.09, 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-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride is sourced from PubChem (CID 22893970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).