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

C11H18N4O4S — CID 78954490

IUPAC4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H18N4O4S/c1-11(2,12)7-14-9-5-4-8(20(18,19)13-3)6-10(9)15(16)17/h4-6,13-14H,7,12H2,1-3H3
InChIKeyLFXVFGFQUQWXSG-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.65
Rot. Bonds6

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

4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 78954490) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID78954490
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H18N4O4S/c1-11(2,12)7-14-9-5-4-8(20(18,19)13-3)6-10(9)15(16)17/h4-6,13-14H,7,12H2,1-3H3
InChIKeyLFXVFGFQUQWXSG-UHFFFAOYSA-N
XLogP0.65
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
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

1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133353072
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 24623806
4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42941754
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide (CID 78954490) is 4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCC(C)(C)N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LFXVFGFQUQWXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-11(2,12)7-14-9-5-4-8(20(18,19)13-3)6-10(9)15(16)17/h4-6,13-14H,7,12H2,1-3H3.
What are the key properties of 4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 78954490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).