2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C14H15ClFNO3S — CID 65444079

IUPAC2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C14H15ClFNO3S/c15-9-1-2-11(10(16)5-9)17-12(18)7-21-8-14(3-4-14)6-13(19)20/h1-2,5H,3-4,6-8H2,(H,17,18)(H,19,20)
InChIKeyDJUAUTOXFUWKIM-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.41
Rot. Bonds7

About 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65444079) has the molecular formula C14H15ClFNO3S and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65444079
Molecular FormulaC14H15ClFNO3S
Molecular Weight331.80 g/mol
Exact Mass331.04
IUPAC Name2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C14H15ClFNO3S/c15-9-1-2-11(10(16)5-9)17-12(18)7-21-8-14(3-4-14)6-13(19)20/h1-2,5H,3-4,6-8H2,(H,17,18)(H,19,20)
InChIKeyDJUAUTOXFUWKIM-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443079
2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443101
2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443269
2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114847713
2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443486
(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 93031211
N-(4-chloro-2-fluorophenyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111432127
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66103783
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 18877711

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65444079) is 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCC(=O)Nc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is DJUAUTOXFUWKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3S/c15-9-1-2-11(10(16)5-9)17-12(18)7-21-8-14(3-4-14)6-13(19)20/h1-2,5H,3-4,6-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 331.80 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65444079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).