1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide

C21H24ClN3O5S — CID 24624701

IUPAC1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24ClN3O5S/c1-15(16-5-3-7-19(13-16)25(27)28)23(2)21(26)17-6-4-12-24(14-17)31(29,30)20-10-8-18(22)9-11-20/h3,5,7-11,13,15,17H,4,6,12,14H2,1-2H3
InChIKeyGDPNSWDEQIAIHR-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.87
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide

1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide (PubChem CID 24624701) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide
PubChem CID24624701
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24ClN3O5S/c1-15(16-5-3-7-19(13-16)25(27)28)23(2)21(26)17-6-4-12-24(14-17)31(29,30)20-10-8-18(22)9-11-20/h3,5,7-11,13,15,17H,4,6,12,14H2,1-2H3
InChIKeyGDPNSWDEQIAIHR-UHFFFAOYSA-N
XLogP3.87
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 51617060
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 41144914
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 51222532
1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46566218
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 31118654
N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46580547
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 55407096
1-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-methylpiperidine-3-carboxamide
CID 3883409
5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51233148
N-benzyl-1-(4-chlorophenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 18148402
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide (CID 24624701) is 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is GDPNSWDEQIAIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-15(16-5-3-7-19(13-16)25(27)28)23(2)21(26)17-6-4-12-24(14-17)31(29,30)20-10-8-18(22)9-11-20/h3,5,7-11,13,15,17H,4,6,12,14H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 465.96 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 24624701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).