N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide

C18H23N3O4S — CID 133349973

IUPACN-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(C)C(C)(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4S/c1-13(18(2,3)14-8-6-5-7-9-14)20-16-11-10-15(26(24,25)19-4)12-17(16)21(22)23/h5-13,19-20H,1-4H3
InChIKeyABXHMOMWPPSGNR-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.28
Rot. Bonds7

About N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide

N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide (PubChem CID 133349973) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
PubChem CID133349973
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(C)C(C)(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4S/c1-13(18(2,3)14-8-6-5-7-9-14)20-16-11-10-15(26(24,25)19-4)12-17(16)21(22)23/h5-13,19-20H,1-4H3
InChIKeyABXHMOMWPPSGNR-UHFFFAOYSA-N
XLogP3.28
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
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-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 96529886
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201
(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol
CID 100986613
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 126827356
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide (CID 133349973) is N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NC(C)C(C)(C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is ABXHMOMWPPSGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13(18(2,3)14-8-6-5-7-9-14)20-16-11-10-15(26(24,25)19-4)12-17(16)21(22)23/h5-13,19-20H,1-4H3.
What are the key properties of N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133349973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).