4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C19H25N3O5S — CID 96529886

IUPAC4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@H](c2cccc(OC)c2)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O5S/c1-19(2,3)18(13-7-6-8-14(11-13)27-5)21-16-10-9-15(28(25,26)20-4)12-17(16)22(23)24/h6-12,18,20-21H,1-5H3/t18-/m1/s1
InChIKeyPFQUPHOAXZLEHO-GOSISDBHSA-N
MW407.49 g/mol
LogP3.71
Rot. Bonds7

About 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 96529886) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID96529886
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@H](c2cccc(OC)c2)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O5S/c1-19(2,3)18(13-7-6-8-14(11-13)27-5)21-16-10-9-15(28(25,26)20-4)12-17(16)22(23)24/h6-12,18,20-21H,1-5H3/t18-/m1/s1
InChIKeyPFQUPHOAXZLEHO-GOSISDBHSA-N
XLogP3.71
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
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

(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 41080539
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 96529886) is 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N[C@H](c2cccc(OC)c2)C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PFQUPHOAXZLEHO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-19(2,3)18(13-7-6-8-14(11-13)27-5)21-16-10-9-15(28(25,26)20-4)12-17(16)22(23)24/h6-12,18,20-21H,1-5H3/t18-/m1/s1.
What are the key properties of 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 407.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 96529886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).