3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide

C13H12ClFN2O3S — CID 107620734

IUPAC3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(F)c(N)c2)ccc1Cl
InChIInChI=1S/C13H12ClFN2O3S/c1-20-13-6-8(2-4-10(13)14)17-21(18,19)9-3-5-11(15)12(16)7-9/h2-7,17H,16H2,1H3
InChIKeyWDERDNHPYCDFLL-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.87
Rot. Bonds4

About 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide

3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide (PubChem CID 107620734) has the molecular formula C13H12ClFN2O3S and a molecular weight of 330.77 g/mol. Its IUPAC name is 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide
PubChem CID107620734
Molecular FormulaC13H12ClFN2O3S
Molecular Weight330.77 g/mol
Exact Mass330.02
IUPAC Name3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(F)c(N)c2)ccc1Cl
InChIInChI=1S/C13H12ClFN2O3S/c1-20-13-6-8(2-4-10(13)14)17-21(18,19)9-3-5-11(15)12(16)7-9/h2-7,17H,16H2,1H3
InChIKeyWDERDNHPYCDFLL-UHFFFAOYSA-N
XLogP2.87
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(4-chloro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
CID 107620728
N-(3-amino-4-fluorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604875
4-amino-N-(4-chloro-3-fluorophenyl)-3-methoxybenzenesulfonamide
CID 81442051
3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
CID 114837025
N-(4-amino-3-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604461
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
N-(4-chloro-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169369934
3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 29298458
N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264
3-amino-N-(3-fluoro-4-methylphenyl)-4-methoxybenzenesulfonamide
CID 28536732
2-amino-6-chloro-N-(4-chloro-3-methoxyphenyl)benzenesulfonamide
CID 107620731
N-(4-amino-3-methoxyphenyl)-3-chlorobenzenesulfonamide
CID 43605015

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide (CID 107620734) is 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(F)c(N)c2)ccc1Cl.
What is the InChIKey of 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide?
The InChIKey is WDERDNHPYCDFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3S/c1-20-13-6-8(2-4-10(13)14)17-21(18,19)9-3-5-11(15)12(16)7-9/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide?
3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide has a molecular weight of 330.77 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 107620734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).