3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

C27H24F3NO4S — CID 142815813

IUPAC3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESCS(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C27H24F3NO4S/c1-36(34)31-21-13-18(12-19(14-21)26(32)33)22-8-5-9-23(22)24-15-20(27(28,29)30)10-11-25(24)35-16-17-6-3-2-4-7-17/h2-4,6-7,10-15,31H,5,8-9,16H2,1H3,(H,32,33)
InChIKeyYGLWOIQNXVLMMW-UHFFFAOYSA-N
MW515.55 g/mol
LogP6.78
Rot. Bonds8

About 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 142815813) has the molecular formula C27H24F3NO4S and a molecular weight of 515.55 g/mol. Its IUPAC name is 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID142815813
Molecular FormulaC27H24F3NO4S
Molecular Weight515.55 g/mol
Exact Mass515.14
IUPAC Name3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESCS(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C27H24F3NO4S/c1-36(34)31-21-13-18(12-19(14-21)26(32)33)22-8-5-9-23(22)24-15-20(27(28,29)30)10-11-25(24)35-16-17-6-3-2-4-7-17/h2-4,6-7,10-15,31H,5,8-9,16H2,1H3,(H,32,33)
InChIKeyYGLWOIQNXVLMMW-UHFFFAOYSA-N
XLogP6.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (CID 142815813) is 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is CS(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1.
What is the InChIKey of 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is YGLWOIQNXVLMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4S/c1-36(34)31-21-13-18(12-19(14-21)26(32)33)22-8-5-9-23(22)24-15-20(27(28,29)30)10-11-25(24)35-16-17-6-3-2-4-7-17/h2-4,6-7,10-15,31H,5,8-9,16H2,1H3,(H,32,33).
What are the key properties of 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 515.55 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 142815813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).