5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide

C13H12F2N2O2S2 — CID 79902570

IUPAC5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide
SMILESCc1c(Sc2ccc(F)c(F)c2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H12F2N2O2S2/c1-7-12(4-8(16)5-13(7)21(17,18)19)20-9-2-3-10(14)11(15)6-9/h2-6H,16H2,1H3,(H2,17,18,19)
InChIKeyGRSKNNDNSZWCEP-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.65
Rot. Bonds3

About 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide

5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide (PubChem CID 79902570) has the molecular formula C13H12F2N2O2S2 and a molecular weight of 330.38 g/mol. Its IUPAC name is 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide
PubChem CID79902570
Molecular FormulaC13H12F2N2O2S2
Molecular Weight330.38 g/mol
Exact Mass330.03
IUPAC Name5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide
SMILESCc1c(Sc2ccc(F)c(F)c2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H12F2N2O2S2/c1-7-12(4-8(16)5-13(7)21(17,18)19)20-9-2-3-10(14)11(15)6-9/h2-6H,16H2,1H3,(H2,17,18,19)
InChIKeyGRSKNNDNSZWCEP-UHFFFAOYSA-N
XLogP2.65
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.65
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

5-amino-2-(3,4-difluorophenyl)sulfanylbenzenesulfonamide
CID 78985067
5-amino-3-(2-bromophenyl)sulfanyl-2-methylbenzenesulfonamide
CID 79904670
5-amino-3-(3,4-difluorophenoxy)-2-methylbenzenesulfonamide
CID 79902338
5-amino-2-methyl-3-(1,3-thiazol-2-ylsulfanyl)benzenesulfonamide
CID 79905305
4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene
CID 51285177
5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide
CID 79904878
5-amino-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenesulfonamide
CID 79905162
5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide
CID 79896123
4-(3,4-difluorophenyl)sulfanylbenzene-1,2-diamine
CID 106748746
5-amino-3-hydroxy-2-methylbenzenesulfonamide
CID 79904666
5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide
CID 107596732
methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate
CID 79904951

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide (CID 79902570) is 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide is Cc1c(Sc2ccc(F)c(F)c2)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide?
The InChIKey is GRSKNNDNSZWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S2/c1-7-12(4-8(16)5-13(7)21(17,18)19)20-9-2-3-10(14)11(15)6-9/h2-6H,16H2,1H3,(H2,17,18,19).
What are the key properties of 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide?
5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide has a molecular weight of 330.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 79902570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).