N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide

C13H16N2O5S — CID 79118614

IUPACN-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide
SMILESCN(C1CCC(=O)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-14(10-5-7-12(16)8-6-10)21(19,20)13-4-2-3-11(9-13)15(17)18/h2-4,9-10H,5-8H2,1H3
InChIKeyBQBLINCRRTYANU-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.73
Rot. Bonds4

About N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide

N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide (PubChem CID 79118614) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide
PubChem CID79118614
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC NameN-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide
SMILESCN(C1CCC(=O)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-14(10-5-7-12(16)8-6-10)21(19,20)13-4-2-3-11(9-13)15(17)18/h2-4,9-10H,5-8H2,1H3
InChIKeyBQBLINCRRTYANU-UHFFFAOYSA-N
XLogP1.73
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
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

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
3,4-difluoro-N-methyl-N-(4-oxocyclohexyl)benzenesulfonamide
CID 79119655
4-(N-methyl-4-nitroanilino)cyclohexan-1-one
CID 79120446
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
silver 3-nitrobenzenesulfonate
CID 139842266
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
N-cyclopropyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 110723195
N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
CID 112788650
3-nitrobenzenesulfonic acid
CID 7387
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide (CID 79118614) is N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide is CN(C1CCC(=O)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide?
The InChIKey is BQBLINCRRTYANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-14(10-5-7-12(16)8-6-10)21(19,20)13-4-2-3-11(9-13)15(17)18/h2-4,9-10H,5-8H2,1H3.
What are the key properties of N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide?
N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide is sourced from PubChem (CID 79118614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).