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

C24H13F3N2O4S2 — CID 155531966

IUPAC2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIInChI=1S/C24H13F3N2O4S2/c25-17-11-16(21(26)24(31)22(17)27)23(30)19-9-8-18(34-19)13-5-3-6-15(10-13)29-35(32,33)20-7-2-1-4-14(20)12-28/h1-11,29,31H
InChIKeySLTPDYPQXHBOFF-UHFFFAOYSA-N
MW514.51 g/mol
LogP5.44
Rot. Bonds6

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

2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (PubChem CID 155531966) has the molecular formula C24H13F3N2O4S2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
PubChem CID155531966
Molecular FormulaC24H13F3N2O4S2
Molecular Weight514.51 g/mol
Exact Mass514.03
IUPAC Name2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIInChI=1S/C24H13F3N2O4S2/c25-17-11-16(21(26)24(31)22(17)27)23(30)19-9-8-18(34-19)13-5-3-6-15(10-13)29-35(32,33)20-7-2-1-4-14(20)12-28/h1-11,29,31H
InChIKeySLTPDYPQXHBOFF-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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (CID 155531966) is 2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1.
What is the InChIKey of 2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The InChIKey is SLTPDYPQXHBOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N2O4S2/c25-17-11-16(21(26)24(31)22(17)27)23(30)19-9-8-18(34-19)13-5-3-6-15(10-13)29-35(32,33)20-7-2-1-4-14(20)12-28/h1-11,29,31H.
What are the key properties of 2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
2-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 2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 155531966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).