4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide

C16H21N3O4S — CID 3672459

IUPAC4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
SMILESCC1=CC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC(C)(C)C1
InChIInChI=1S/C16H21N3O4S/c1-11-7-13(10-16(3,4)9-11)17-18-24(22,23)14-6-5-12(2)15(8-14)19(20)21/h5-8,18H,9-10H2,1-4H3
InChIKeyGXJMYDHWWXBGDK-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.30
Rot. Bonds4

About 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide

4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide (PubChem CID 3672459) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
PubChem CID3672459
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
SMILESCC1=CC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC(C)(C)C1
InChIInChI=1S/C16H21N3O4S/c1-11-7-13(10-16(3,4)9-11)17-18-24(22,23)14-6-5-12(2)15(8-14)19(20)21/h5-8,18H,9-10H2,1-4H3
InChIKeyGXJMYDHWWXBGDK-UHFFFAOYSA-N
XLogP3.30
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 4592414
4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
CID 16796268
4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide
CID 9070448
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5350142
4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 46803826
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 4124626
4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
CID 7955359
4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide
CID 6216480
N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2937245

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide (CID 3672459) is 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide is CC1=CC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC(C)(C)C1.
What is the InChIKey of 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide?
The InChIKey is GXJMYDHWWXBGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11-7-13(10-16(3,4)9-11)17-18-24(22,23)14-6-5-12(2)15(8-14)19(20)21/h5-8,18H,9-10H2,1-4H3.
What are the key properties of 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide?
4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide is sourced from PubChem (CID 3672459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).