2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide

C12H19N3O4S — CID 62143776

IUPAC2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide
SMILESCCC(C)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H19N3O4S/c1-4-9(2)8-14(3)20(18,19)12-6-5-10(15(16)17)7-11(12)13/h5-7,9H,4,8,13H2,1-3H3
InChIKeyKVBVBARWTALBHT-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.84
Rot. Bonds6

About 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide

2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide (PubChem CID 62143776) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide
PubChem CID62143776
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide
SMILESCCC(C)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H19N3O4S/c1-4-9(2)8-14(3)20(18,19)12-6-5-10(15(16)17)7-11(12)13/h5-7,9H,4,8,13H2,1-3H3
InChIKeyKVBVBARWTALBHT-UHFFFAOYSA-N
XLogP1.84
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
3-amino-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295498
4-hydrazinyl-N-methyl-N-(2-methylbutyl)-3-nitrobenzenesulfonamide
CID 43296192
2-amino-N,N-bis(2-hydroxyethyl)-4-nitrobenzenesulfonamide
CID 62147107
3-amino-N,2-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295489
3-amino-4-methoxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295497
2,4-dibromo-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 54922280
2-amino-N-methyl-N-(2-methylbutyl)pyridine-4-sulfonamide
CID 62143940
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119982869
2-amino-N-(2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 62333869
4-amino-2,6-dibromo-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295470
2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
CID 65042718

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide (CID 62143776) is 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide is CCC(C)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide?
The InChIKey is KVBVBARWTALBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-9(2)8-14(3)20(18,19)12-6-5-10(15(16)17)7-11(12)13/h5-7,9H,4,8,13H2,1-3H3.
What are the key properties of 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide?
2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 62143776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).