4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide

C24H13F3N2O4S2 — CID 155519849

IUPAC4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1
InChIInChI=1S/C24H13F3N2O4S2/c25-18-11-17(21(26)24(31)22(18)27)23(30)20-9-8-19(34-20)14-2-1-3-15(10-14)29-35(32,33)16-6-4-13(12-28)5-7-16/h1-11,29,31H
InChIKeyKHIRYSLWKHQOIK-UHFFFAOYSA-N
MW514.51 g/mol
LogP5.44
Rot. Bonds6

About 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide

4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (PubChem CID 155519849) has the molecular formula C24H13F3N2O4S2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
PubChem CID155519849
Molecular FormulaC24H13F3N2O4S2
Molecular Weight514.51 g/mol
Exact Mass514.03
IUPAC Name4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1
InChIInChI=1S/C24H13F3N2O4S2/c25-18-11-17(21(26)24(31)22(18)27)23(30)20-9-8-19(34-20)14-2-1-3-15(10-14)29-35(32,33)16-6-4-13(12-28)5-7-16/h1-11,29,31H
InChIKeyKHIRYSLWKHQOIK-UHFFFAOYSA-N
XLogP5.44
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[5-(3-aminophenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652901
N-[2,4-difluoro-5-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]-4-fluorobenzenesulfonamide
CID 155538884
3-fluoro-N-[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 122194315
[5-(2-hydroxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122653018
3-cyano-N-[4-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 122194302
4-cyano-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 8501259
4-cyano-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62813559
N-[5-(4-cyanophenyl)thiophen-3-yl]-4-methylbenzenesulfonamide
CID 67299025
4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile
CID 44543404
ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
CID 8823795
4-cyano-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 39341757
N-(3-cyanophenyl)-2,6-difluorobenzenesulfonamide
CID 3712473

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (CID 155519849) is 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1.
What is the InChIKey of 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The InChIKey is KHIRYSLWKHQOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N2O4S2/c25-18-11-17(21(26)24(31)22(18)27)23(30)20-9-8-19(34-20)14-2-1-3-15(10-14)29-35(32,33)16-6-4-13(12-28)5-7-16/h1-11,29,31H.
What are the key properties of 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide has a molecular weight of 514.51 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 155519849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).