4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide

C18H13ClF3NO2S — CID 23370357

IUPAC4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CCC=C2c2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H13ClF3NO2S/c19-17-10-12(6-9-16(17)18(20,21)22)15-3-1-2-14(15)11-4-7-13(8-5-11)26(23,24)25/h2-10H,1H2,(H2,23,24,25)
InChIKeyZKAWXIFREOGFOG-UHFFFAOYSA-N
MW399.82 g/mol
LogP4.88
Rot. Bonds3

About 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide

4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide (PubChem CID 23370357) has the molecular formula C18H13ClF3NO2S and a molecular weight of 399.82 g/mol. Its IUPAC name is 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
PubChem CID23370357
Molecular FormulaC18H13ClF3NO2S
Molecular Weight399.82 g/mol
Exact Mass399.03
IUPAC Name4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CCC=C2c2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H13ClF3NO2S/c19-17-10-12(6-9-16(17)18(20,21)22)15-3-1-2-14(15)11-4-7-13(8-5-11)26(23,24)25/h2-10H,1H2,(H2,23,24,25)
InChIKeyZKAWXIFREOGFOG-UHFFFAOYSA-N
XLogP4.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide (CID 23370357) is 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=CCC=C2c2ccc(C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The InChIKey is ZKAWXIFREOGFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO2S/c19-17-10-12(6-9-16(17)18(20,21)22)15-3-1-2-14(15)11-4-7-13(8-5-11)26(23,24)25/h2-10H,1H2,(H2,23,24,25).
What are the key properties of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide has a molecular weight of 399.82 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 23370357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).