N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

C15H12F3NO3S2 — CID 11462996

IUPACN-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CS)c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H12F3NO3S2/c16-15(17,18)11-3-7-13(8-4-11)24(21,22)19-12-5-1-10(2-6-12)14(20)9-23/h1-8,19,23H,9H2
InChIKeyCPORCCFHIOUPDV-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.62
Rot. Bonds5

About N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11462996) has the molecular formula C15H12F3NO3S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11462996
Molecular FormulaC15H12F3NO3S2
Molecular Weight375.39 g/mol
Exact Mass375.02
IUPAC NameN-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CS)c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H12F3NO3S2/c16-15(17,18)11-3-7-13(8-4-11)24(21,22)19-12-5-1-10(2-6-12)14(20)9-23/h1-8,19,23H,9H2
InChIKeyCPORCCFHIOUPDV-UHFFFAOYSA-N
XLogP3.62
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26667215
4-chloro-N-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 2730887
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10311292
4-bromo-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2212078
methyl N-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate
CID 21239301
3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide
CID 87731949
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
N-[4-(2-bromoacetyl)phenyl]-4-fluorobenzenesulfonamide
CID 4737379
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597511
3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 11462996) is N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(CS)c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CPORCCFHIOUPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3S2/c16-15(17,18)11-3-7-13(8-4-11)24(21,22)19-12-5-1-10(2-6-12)14(20)9-23/h1-8,19,23H,9H2.
What are the key properties of N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 375.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11462996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).