5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide

C14H14F2N2O2S2 — CID 3667997

IUPAC5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H14F2N2O2S2/c1-9-2-3-10(17)8-13(9)22(19,20)18-11-4-6-12(7-5-11)21-14(15)16/h2-8,14,18H,17H2,1H3
InChIKeyNBDUVVLULMBYNZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.69
Rot. Bonds5

About 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide

5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide (PubChem CID 3667997) has the molecular formula C14H14F2N2O2S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide
PubChem CID3667997
Molecular FormulaC14H14F2N2O2S2
Molecular Weight344.41 g/mol
Exact Mass344.05
IUPAC Name5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H14F2N2O2S2/c1-9-2-3-10(17)8-13(9)22(19,20)18-11-4-6-12(7-5-11)21-14(15)16/h2-8,14,18H,17H2,1H3
InChIKeyNBDUVVLULMBYNZ-UHFFFAOYSA-N
XLogP3.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.69
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 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide (CID 3667997) is 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide is Cc1ccc(N)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide?
The InChIKey is NBDUVVLULMBYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S2/c1-9-2-3-10(17)8-13(9)22(19,20)18-11-4-6-12(7-5-11)21-14(15)16/h2-8,14,18H,17H2,1H3.
What are the key properties of 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide?
5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide has a molecular weight of 344.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 3667997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).