(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide

C20H22ClN3O6S — CID 2243365

IUPAC(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3C)C2)cc1Cl
InChIInChI=1S/C20H22ClN3O6S/c1-13-5-6-15(24(26)27)10-18(13)22-20(25)14-4-3-9-23(12-14)31(28,29)16-7-8-19(30-2)17(21)11-16/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyLARHSYAQVDTVBG-CQSZACIVSA-N
MW467.93 g/mol
LogP3.60
Rot. Bonds6

About (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide

(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide (PubChem CID 2243365) has the molecular formula C20H22ClN3O6S and a molecular weight of 467.93 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
PubChem CID2243365
Molecular FormulaC20H22ClN3O6S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC Name(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3C)C2)cc1Cl
InChIInChI=1S/C20H22ClN3O6S/c1-13-5-6-15(24(26)27)10-18(13)22-20(25)14-4-3-9-23(12-14)31(28,29)16-7-8-19(30-2)17(21)11-16/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyLARHSYAQVDTVBG-CQSZACIVSA-N
XLogP3.60
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 41302269
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 41168645
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 1456855
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156272
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 39753370
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302720
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28549971
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 3902982

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide (CID 2243365) is (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3C)C2)cc1Cl.
What is the InChIKey of (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is LARHSYAQVDTVBG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClN3O6S/c1-13-5-6-15(24(26)27)10-18(13)22-20(25)14-4-3-9-23(12-14)31(28,29)16-7-8-19(30-2)17(21)11-16/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 467.93 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 2243365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).