3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide

C13H13FN2O2S2 — CID 63322037

IUPAC3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cc(N)cc(F)c2)c1
InChIInChI=1S/C13H13FN2O2S2/c1-19-12-4-2-3-11(8-12)16-20(17,18)13-6-9(14)5-10(15)7-13/h2-8,16H,15H2,1H3
InChIKeyMCZNVEHGVHTEJT-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.93
Rot. Bonds4

About 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide

3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide (PubChem CID 63322037) has the molecular formula C13H13FN2O2S2 and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide
PubChem CID63322037
Molecular FormulaC13H13FN2O2S2
Molecular Weight312.39 g/mol
Exact Mass312.04
IUPAC Name3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cc(N)cc(F)c2)c1
InChIInChI=1S/C13H13FN2O2S2/c1-19-12-4-2-3-11(8-12)16-20(17,18)13-6-9(14)5-10(15)7-13/h2-8,16H,15H2,1H3
InChIKeyMCZNVEHGVHTEJT-UHFFFAOYSA-N
XLogP2.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.93
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

4-methoxy-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 836468
5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine
CID 60874791
3-amino-N-[4-(dimethylamino)phenyl]-5-fluorobenzenesulfonamide
CID 63322274
4-ethyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 7594474
3-amino-5-fluoro-N-(4-fluoro-3-methoxyphenyl)benzenesulfonamide
CID 114837099
2-methyl-5-[(3-methylsulfanylphenyl)sulfamoyl]benzamide
CID 2991974
3-amino-2-methyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 28550882
3-amino-5-fluoro-N-(4-propylphenyl)benzenesulfonamide
CID 63321784
3-acetyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 2486497
2-(methylamino)-N-(3-methylsulfanylphenyl)pyrimidine-5-sulfonamide
CID 62163890
N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 2696922
N-(3-bromophenyl)-3,5-difluorobenzenesulfonamide
CID 26951692

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide (CID 63322037) is 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide is CSc1cccc(NS(=O)(=O)c2cc(N)cc(F)c2)c1.
What is the InChIKey of 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide?
The InChIKey is MCZNVEHGVHTEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S2/c1-19-12-4-2-3-11(8-12)16-20(17,18)13-6-9(14)5-10(15)7-13/h2-8,16H,15H2,1H3.
What are the key properties of 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide?
3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 63322037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).