2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C14H15ClFNO3S — CID 65443101

IUPAC2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H15ClFNO3S/c15-10-5-9(1-2-11(10)16)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)
InChIKeyHNAOYFLWBJSYJM-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.41
Rot. Bonds7

About 2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443101) has the molecular formula C14H15ClFNO3S and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443101
Molecular FormulaC14H15ClFNO3S
Molecular Weight331.80 g/mol
Exact Mass331.04
IUPAC Name2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H15ClFNO3S/c15-10-5-9(1-2-11(10)16)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)
InChIKeyHNAOYFLWBJSYJM-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-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 82182310
N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide
CID 3393731
2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114847713
N-(3-chloro-4-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 2798260
N-(3-chloro-4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 7959729
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
CID 50985332
N-(3-chloro-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3354300
methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428644

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65443101) is 2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCC(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is HNAOYFLWBJSYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3S/c15-10-5-9(1-2-11(10)16)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-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(3-chloro-4-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-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).