(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide

C21H25N3O6S — CID 41302269

IUPAC(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc([N+](=O)[O-])ccc3C)C2)cc1C
InChIInChI=1S/C21H25N3O6S/c1-14-6-7-17(24(26)27)12-19(14)22-21(25)16-5-4-10-23(13-16)31(28,29)18-8-9-20(30-3)15(2)11-18/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyKZUZROHPZNYHOT-INIZCTEOSA-N
MW447.51 g/mol
LogP3.26
Rot. Bonds6

About (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide

(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide (PubChem CID 41302269) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
PubChem CID41302269
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc([N+](=O)[O-])ccc3C)C2)cc1C
InChIInChI=1S/C21H25N3O6S/c1-14-6-7-17(24(26)27)12-19(14)22-21(25)16-5-4-10-23(13-16)31(28,29)18-8-9-20(30-3)15(2)11-18/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyKZUZROHPZNYHOT-INIZCTEOSA-N
XLogP3.26
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.26
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

(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 2243365
(3R)-N-(2-bromophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2238304
N-(4-chloro-2-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5164902
(3R)-N-(2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302559
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 39753370
N-(2-methoxy-4-nitrophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 19583470
(3S)-N-(4-chlorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302313
N-(4-bromo-2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3455975
N-(2-hydroxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3894563
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 3931290
(3S)-N-(2-methoxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302550

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide (CID 41302269) is (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxy-3-methylphenyl)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)cc1C.
What is the InChIKey of (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is KZUZROHPZNYHOT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14-6-7-17(24(26)27)12-19(14)22-21(25)16-5-4-10-23(13-16)31(28,29)18-8-9-20(30-3)15(2)11-18/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 41302269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).