5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide

C13H11ClF2N2O2S — CID 61109676

IUPAC5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2cccc(Cl)c2)c(F)cc1F
InChIInChI=1S/C13H11ClF2N2O2S/c14-9-3-1-2-8(4-9)7-18-21(19,20)13-6-12(17)10(15)5-11(13)16/h1-6,18H,7,17H2
InChIKeyXSSRROAWZMQFSU-UHFFFAOYSA-N
MW332.76 g/mol
LogP2.68
Rot. Bonds4

About 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide

5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide (PubChem CID 61109676) has the molecular formula C13H11ClF2N2O2S and a molecular weight of 332.76 g/mol. Its IUPAC name is 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide
PubChem CID61109676
Molecular FormulaC13H11ClF2N2O2S
Molecular Weight332.76 g/mol
Exact Mass332.02
IUPAC Name5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2cccc(Cl)c2)c(F)cc1F
InChIInChI=1S/C13H11ClF2N2O2S/c14-9-3-1-2-8(4-9)7-18-21(19,20)13-6-12(17)10(15)5-11(13)16/h1-6,18H,7,17H2
InChIKeyXSSRROAWZMQFSU-UHFFFAOYSA-N
XLogP2.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 52.68
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

2-amino-5-chloro-N-[(3-chlorophenyl)methyl]benzenesulfonamide
CID 61108918
2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970037
5-amino-N-[(2-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide
CID 28537421
3-amino-N-[(3-chlorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 79885283
N-[(3-chlorophenyl)methyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55874005
N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-2-fluorobenzenesulfonamide
CID 81094378
5-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 25045685
N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527253
N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 75509038
5-amino-N-[(3,4-difluorophenyl)methyl]naphthalene-1-sulfonamide
CID 69046746
5-amino-2,4-difluoro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106413925
3-amino-N-[(3-chlorophenyl)methyl]-2,6-dimethylbenzenesulfonamide
CID 61108348

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide (CID 61109676) is 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide is Nc1cc(S(=O)(=O)NCc2cccc(Cl)c2)c(F)cc1F.
What is the InChIKey of 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is XSSRROAWZMQFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O2S/c14-9-3-1-2-8(4-9)7-18-21(19,20)13-6-12(17)10(15)5-11(13)16/h1-6,18H,7,17H2.
What are the key properties of 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide?
5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 332.76 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 61109676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).