4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide

C13H11Cl2FN2O2S — CID 115330027

IUPAC4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)cc1Cl
InChIInChI=1S/C13H11Cl2FN2O2S/c14-10-5-8(1-3-12(10)16)7-18-21(19,20)9-2-4-13(17)11(15)6-9/h1-6,18H,7,17H2
InChIKeyZITKOHMTVOESMZ-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.19
Rot. Bonds4

About 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide

4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 115330027) has the molecular formula C13H11Cl2FN2O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID115330027
Molecular FormulaC13H11Cl2FN2O2S
Molecular Weight349.21 g/mol
Exact Mass347.99
IUPAC Name4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)cc1Cl
InChIInChI=1S/C13H11Cl2FN2O2S/c14-10-5-8(1-3-12(10)16)7-18-21(19,20)9-2-4-13(17)11(15)6-9/h1-6,18H,7,17H2
InChIKeyZITKOHMTVOESMZ-UHFFFAOYSA-N
XLogP3.19
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide
CID 63322498
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 3673362
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 62537779
3-chloro-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3348028
3-chloro-N-[(2,5-difluorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 25047062
5-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62537243
6-amino-5-chloro-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide
CID 64602447

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide (CID 115330027) is 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide is Nc1ccc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is ZITKOHMTVOESMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O2S/c14-10-5-8(1-3-12(10)16)7-18-21(19,20)9-2-4-13(17)11(15)6-9/h1-6,18H,7,17H2.
What are the key properties of 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide?
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 349.21 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 115330027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).