N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide

C11H16ClN3O4S — CID 65192675

IUPACN-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
SMILESCC(C)C(CN)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16ClN3O4S/c1-7(2)10(6-13)14-20(18,19)8-3-4-9(12)11(5-8)15(16)17/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyOJZPQHFBFGILHY-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.51
Rot. Bonds6

About N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide

N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide (PubChem CID 65192675) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
PubChem CID65192675
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC NameN-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
SMILESCC(C)C(CN)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16ClN3O4S/c1-7(2)10(6-13)14-20(18,19)8-3-4-9(12)11(5-8)15(16)17/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyOJZPQHFBFGILHY-UHFFFAOYSA-N
XLogP1.51
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.51
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

4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzenesulfonamide
CID 65192522
N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
CID 113479837
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 82847437

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide (CID 65192675) is N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide is CC(C)C(CN)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide?
The InChIKey is OJZPQHFBFGILHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S/c1-7(2)10(6-13)14-20(18,19)8-3-4-9(12)11(5-8)15(16)17/h3-5,7,10,14H,6,13H2,1-2H3.
What are the key properties of N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide?
N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide has a molecular weight of 321.79 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 65192675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).