3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide

C13H12F2N2O2S2 — CID 3832978

IUPAC3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C13H12F2N2O2S2/c14-13(15)20-11-6-4-10(5-7-11)17-21(18,19)12-3-1-2-9(16)8-12/h1-8,13,17H,16H2
InChIKeyCYPISBFZHWKBGV-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.38
Rot. Bonds5

About 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide

3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide (PubChem CID 3832978) has the molecular formula C13H12F2N2O2S2 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
PubChem CID3832978
Molecular FormulaC13H12F2N2O2S2
Molecular Weight330.38 g/mol
Exact Mass330.03
IUPAC Name3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C13H12F2N2O2S2/c14-13(15)20-11-6-4-10(5-7-11)17-21(18,19)12-3-1-2-9(16)8-12/h1-8,13,17H,16H2
InChIKeyCYPISBFZHWKBGV-UHFFFAOYSA-N
XLogP3.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide (CID 3832978) is 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide is Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide?
The InChIKey is CYPISBFZHWKBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S2/c14-13(15)20-11-6-4-10(5-7-11)17-21(18,19)12-3-1-2-9(16)8-12/h1-8,13,17H,16H2.
What are the key properties of 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide?
3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide has a molecular weight of 330.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 3832978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).