(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C19H20ClN3O5S — CID 30156272

IUPAC(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C2)cc1
InChIInChI=1S/C19H20ClN3O5S/c1-13-4-7-16(8-5-13)29(27,28)22-10-2-3-14(12-22)19(24)21-18-11-15(23(25)26)6-9-17(18)20/h4-9,11,14H,2-3,10,12H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyNWINABVHDPMGIU-CQSZACIVSA-N
MW437.91 g/mol
LogP3.60
Rot. Bonds5

About (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 30156272) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID30156272
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C2)cc1
InChIInChI=1S/C19H20ClN3O5S/c1-13-4-7-16(8-5-13)29(27,28)22-10-2-3-14(12-22)19(24)21-18-11-15(23(25)26)6-9-17(18)20/h4-9,11,14H,2-3,10,12H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyNWINABVHDPMGIU-CQSZACIVSA-N
XLogP3.60
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
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

(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 2243365
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156324
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
N-(2,5-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 4018187
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 41302269
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156119
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030
N-(2-bromo-4-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 43042471
(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 126391105
N-(2-aminophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119422310
1-(4-chlorophenyl)sulfonyl-N-(2,4-dichlorophenyl)piperidine-3-carboxamide
CID 43042431

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 30156272) is (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C2)cc1.
What is the InChIKey of (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NWINABVHDPMGIU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-13-4-7-16(8-5-13)29(27,28)22-10-2-3-14(12-22)19(24)21-18-11-15(23(25)26)6-9-17(18)20/h4-9,11,14H,2-3,10,12H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 437.91 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 30156272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).