4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide

C17H17F2NO2S2 — CID 91058771

IUPAC4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2ccc(C3CCCC3)c(S)c2)cc1F
InChIInChI=1S/C17H17F2NO2S2/c18-14-7-12(8-15(19)17(14)24(20,21)22)11-5-6-13(16(23)9-11)10-3-1-2-4-10/h5-10,23H,1-4H2,(H2,20,21,22)
InChIKeyATWBRNVOLXNTPJ-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.23
Rot. Bonds3

About 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide

4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide (PubChem CID 91058771) has the molecular formula C17H17F2NO2S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide
PubChem CID91058771
Molecular FormulaC17H17F2NO2S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Name4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2ccc(C3CCCC3)c(S)c2)cc1F
InChIInChI=1S/C17H17F2NO2S2/c18-14-7-12(8-15(19)17(14)24(20,21)22)11-5-6-13(16(23)9-11)10-3-1-2-4-10/h5-10,23H,1-4H2,(H2,20,21,22)
InChIKeyATWBRNVOLXNTPJ-UHFFFAOYSA-N
XLogP4.23
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide (CID 91058771) is 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide is NS(=O)(=O)c1c(F)cc(-c2ccc(C3CCCC3)c(S)c2)cc1F.
What is the InChIKey of 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide?
The InChIKey is ATWBRNVOLXNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2S2/c18-14-7-12(8-15(19)17(14)24(20,21)22)11-5-6-13(16(23)9-11)10-3-1-2-4-10/h5-10,23H,1-4H2,(H2,20,21,22).
What are the key properties of 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide?
4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide has a molecular weight of 369.46 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 91058771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).