N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide

C9H10ClFN2O4S — CID 106442002

IUPACN-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
SMILESCC(CCl)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClFN2O4S/c1-6(5-10)12-18(16,17)7-2-3-8(11)9(4-7)13(14)15/h2-4,6,12H,5H2,1H3
InChIKeyKHAKHACFRAUJOA-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.64
Rot. Bonds5

About N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide

N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide (PubChem CID 106442002) has the molecular formula C9H10ClFN2O4S and a molecular weight of 296.71 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
PubChem CID106442002
Molecular FormulaC9H10ClFN2O4S
Molecular Weight296.71 g/mol
Exact Mass296.00
IUPAC NameN-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
SMILESCC(CCl)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClFN2O4S/c1-6(5-10)12-18(16,17)7-2-3-8(11)9(4-7)13(14)15/h2-4,6,12H,5H2,1H3
InChIKeyKHAKHACFRAUJOA-UHFFFAOYSA-N
XLogP1.64
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800972
4-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564868
N-(2-bromoethyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43133675
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 115310593
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465539

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide (CID 106442002) is N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide is CC(CCl)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide?
The InChIKey is KHAKHACFRAUJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O4S/c1-6(5-10)12-18(16,17)7-2-3-8(11)9(4-7)13(14)15/h2-4,6,12H,5H2,1H3.
What are the key properties of N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide?
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide has a molecular weight of 296.71 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106442002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).