3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide

C12H19N3O4S — CID 115993594

IUPAC3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-4-9(2)8-14-20(18,19)11-7-5-6-10(13-3)12(11)15(16)17/h5-7,9,13-14H,4,8H2,1-3H3
InChIKeyAKFZZEYTZBPTBI-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.96
Rot. Bonds7

About 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide

3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide (PubChem CID 115993594) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
PubChem CID115993594
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-4-9(2)8-14-20(18,19)11-7-5-6-10(13-3)12(11)15(16)17/h5-7,9,13-14H,4,8H2,1-3H3
InChIKeyAKFZZEYTZBPTBI-UHFFFAOYSA-N
XLogP1.96
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.96
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

3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
CID 115624248
3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide
CID 115993408
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
CID 115993430
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
3-hydrazinyl-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115992956
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672
2-bromo-N-(2-methylbutyl)benzenesulfonamide
CID 3614286

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide (CID 115993594) is 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide is CCC(C)CNS(=O)(=O)c1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide?
The InChIKey is AKFZZEYTZBPTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-9(2)8-14-20(18,19)11-7-5-6-10(13-3)12(11)15(16)17/h5-7,9,13-14H,4,8H2,1-3H3.
What are the key properties of 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide?
3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).