(3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide

C14H19N3O6S — CID 51957405

IUPAC(3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6S/c1-9-3-4-10(14(15)18)8-16(9)24(21,22)13-6-5-11(23-2)7-12(13)17(19)20/h5-7,9-10H,3-4,8H2,1-2H3,(H2,15,18)/t9-,10-/m0/s1
InChIKeyYPVPMMJHXDMEND-UWVGGRQHSA-N
MW357.39 g/mol
LogP0.88
Rot. Bonds5

About (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide

(3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide (PubChem CID 51957405) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide
PubChem CID51957405
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name(3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6S/c1-9-3-4-10(14(15)18)8-16(9)24(21,22)13-6-5-11(23-2)7-12(13)17(19)20/h5-7,9-10H,3-4,8H2,1-2H3,(H2,15,18)/t9-,10-/m0/s1
InChIKeyYPVPMMJHXDMEND-UWVGGRQHSA-N
XLogP0.88
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.88
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

1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-2-amine
CID 14786920
1-(4-methoxy-2-nitrophenyl)sulfonylazetidin-3-amine
CID 65244885
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-3-amine
CID 28540026
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
CID 99786942
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721
1-(2-amino-5-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxamide
CID 61139549
1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104511
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619
(4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55340843
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide (CID 51957405) is (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)c([N+](=O)[O-])c1.
What is the InChIKey of (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide?
The InChIKey is YPVPMMJHXDMEND-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-9-3-4-10(14(15)18)8-16(9)24(21,22)13-6-5-11(23-2)7-12(13)17(19)20/h5-7,9-10H,3-4,8H2,1-2H3,(H2,15,18)/t9-,10-/m0/s1.
What are the key properties of (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide?
(3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 51957405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).