4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide

C11H17N3O4S — CID 62145119

IUPAC4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(C)C(C)NS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-7(2)8(3)13-19(17,18)11-5-4-9(12)6-10(11)14(15)16/h4-8,13H,12H2,1-3H3
InChIKeyJTJHIEOUVDXDGQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.50
Rot. Bonds5

About 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide

4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 62145119) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID62145119
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(C)C(C)NS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-7(2)8(3)13-19(17,18)11-5-4-9(12)6-10(11)14(15)16/h4-8,13H,12H2,1-3H3
InChIKeyJTJHIEOUVDXDGQ-UHFFFAOYSA-N
XLogP1.50
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
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

4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
CID 62145819
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
2-[(4-amino-2-nitrophenyl)sulfonylamino]-2-methylpropanamide
CID 62153300
4-amino-N-(2,2-dimethylcyclopropyl)-2-nitrobenzenesulfonamide
CID 62156942
4-amino-2-nitro-N-pyridin-4-ylbenzenesulfonamide
CID 62144738
4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148379
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 62152233
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
4-chloro-N-(4-hydroxy-3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115754829
5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
CID 62152733
4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 62143223

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide (CID 62145119) is 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide is CC(C)C(C)NS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is JTJHIEOUVDXDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-7(2)8(3)13-19(17,18)11-5-4-9(12)6-10(11)14(15)16/h4-8,13H,12H2,1-3H3.
What are the key properties of 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide?
4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62145119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).