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

C11H15ClN2O4S — CID 43089665

IUPAC4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(C)C(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O4S/c1-7(2)8(3)13-19(17,18)9-4-5-10(12)11(6-9)14(15)16/h4-8,13H,1-3H3
InChIKeyMVNNMXPEMYHFNU-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.57
Rot. Bonds5

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

4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 43089665) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
PubChem CID43089665
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(C)C(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O4S/c1-7(2)8(3)13-19(17,18)9-4-5-10(12)11(6-9)14(15)16/h4-8,13H,1-3H3
InChIKeyMVNNMXPEMYHFNU-UHFFFAOYSA-N
XLogP2.57
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
CID 113479837
N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
CID 65192675
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 108782233
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 62145119
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide
CID 42697386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide (CID 43089665) is 4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide is CC(C)C(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is MVNNMXPEMYHFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-7(2)8(3)13-19(17,18)9-4-5-10(12)11(6-9)14(15)16/h4-8,13H,1-3H3.
What are the key properties of 4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide?
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 306.77 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43089665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).