1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide

C13H17N3O5S — CID 42912980

IUPAC1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-9-5-6-10(8-12(9)16(18)19)22(20,21)15-7-3-2-4-11(15)13(14)17/h5-6,8,11H,2-4,7H2,1H3,(H2,14,17)
InChIKeyNGRFNJQCHLSCEO-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.93
Rot. Bonds4

About 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide

1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide (PubChem CID 42912980) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
PubChem CID42912980
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-9-5-6-10(8-12(9)16(18)19)22(20,21)15-7-3-2-4-11(15)13(14)17/h5-6,8,11H,2-4,7H2,1H3,(H2,14,17)
InChIKeyNGRFNJQCHLSCEO-UHFFFAOYSA-N
XLogP0.93
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.93
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

1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine
CID 43096650
(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40882604
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079082
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984901
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
1-(3-amino-4-bromophenyl)sulfonylpiperidine-2-carboxamide
CID 115328958
1-(4-amino-3-methoxyphenyl)sulfonylpiperidine-2-carboxamide
CID 81442189
1-(5-bromo-2-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 60660626
3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole
CID 97071061
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
(9aS)-2-(4-methyl-3-nitrophenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124741828

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide (CID 42912980) is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCCC2C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide?
The InChIKey is NGRFNJQCHLSCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-9-5-6-10(8-12(9)16(18)19)22(20,21)15-7-3-2-4-11(15)13(14)17/h5-6,8,11H,2-4,7H2,1H3,(H2,14,17).
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide?
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide has a molecular weight of 327.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 42912980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).