4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide

C13H13ClFN3O2S — CID 82898391

IUPAC4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(Nc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C13H13ClFN3O2S/c1-17-21(19,20)9-3-5-12(16)13(7-9)18-8-2-4-10(14)11(15)6-8/h2-7,17-18H,16H2,1H3
InChIKeyZIDNSQRBJVSDAK-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.71
Rot. Bonds4

About 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide

4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide (PubChem CID 82898391) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide
PubChem CID82898391
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(Nc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C13H13ClFN3O2S/c1-17-21(19,20)9-3-5-12(16)13(7-9)18-8-2-4-10(14)11(15)6-8/h2-7,17-18H,16H2,1H3
InChIKeyZIDNSQRBJVSDAK-UHFFFAOYSA-N
XLogP2.71
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4-bromoanilino)-N-methylbenzenesulfonamide
CID 82899071
4-amino-3-(2-chloro-5-methylanilino)-N-methylbenzenesulfonamide
CID 107633993
4-amino-3-(4-ethylanilino)-N-methylbenzenesulfonamide
CID 82899653
4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
4-amino-3-(3,4-dichloroanilino)benzenesulfonamide
CID 82907760
4-amino-3-(3-methoxyanilino)-N-methylbenzenesulfonamide
CID 82899659
4-amino-N-(4-chloro-3-fluorophenyl)-3-methoxybenzenesulfonamide
CID 81442051
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
2-amino-4-(2,5-dichloroanilino)-N-methylbenzenesulfonamide
CID 80640845
3-amino-N-(4-chloro-3-fluorophenyl)-4,5-dimethylbenzenesulfonamide
CID 61467057
4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 113315750
N-(2-amino-5-chlorophenyl)-3,4-difluorobenzenesulfonamide
CID 43343902

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide (CID 82898391) is 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(Nc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide?
The InChIKey is ZIDNSQRBJVSDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c1-17-21(19,20)9-3-5-12(16)13(7-9)18-8-2-4-10(14)11(15)6-8/h2-7,17-18H,16H2,1H3.
What are the key properties of 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide?
4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide has a molecular weight of 329.78 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chloro-3-fluoroanilino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 82898391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).