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

C32H37Cl2N5O6S — CID 22893970

IUPAC(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride
SMILESCN(C[C@@H](CCN1CCC(N(CC#N)C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=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
InChIKeyZHWOFLJTRLEPOT-HZPIKELBSA-N
MW690.65 g/mol
LogP6.09
Rot. Bonds13

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 CID22893970
Molecular FormulaC32H37Cl2N5O6S
Molecular Weight690.65 g/mol
Exact Mass689.18
IUPAC Name(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride
SMILESCN(C[C@@H](CCN1CCC(N(CC#N)C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=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
InChIKeyZHWOFLJTRLEPOT-HZPIKELBSA-N
XLogP6.09
TPSA137.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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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).