2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid

C15H16F3NO3S — CID 13298945

IUPAC2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cccc(C(F)(F)F)c1S)C1CCCC1
InChIInChI=1S/C15H16F3NO3S/c16-15(17,18)11-7-3-6-10(13(11)23)14(22)19(8-12(20)21)9-4-1-2-5-9/h3,6-7,9,23H,1-2,4-5,8H2,(H,20,21)
InChIKeyWXDNZGYVWOUYAC-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.46
Rot. Bonds4

About 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid

2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 13298945) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid
PubChem CID13298945
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cccc(C(F)(F)F)c1S)C1CCCC1
InChIInChI=1S/C15H16F3NO3S/c16-15(17,18)11-7-3-6-10(13(11)23)14(22)19(8-12(20)21)9-4-1-2-5-9/h3,6-7,9,23H,1-2,4-5,8H2,(H,20,21)
InChIKeyWXDNZGYVWOUYAC-UHFFFAOYSA-N
XLogP3.46
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid (CID 13298945) is 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid is O=C(O)CN(C(=O)c1cccc(C(F)(F)F)c1S)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid?
The InChIKey is WXDNZGYVWOUYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c16-15(17,18)11-7-3-6-10(13(11)23)14(22)19(8-12(20)21)9-4-1-2-5-9/h3,6-7,9,23H,1-2,4-5,8H2,(H,20,21).
What are the key properties of 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid?
2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 347.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-[2-sulfanyl-3-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 13298945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).