2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C14H16ClNO3S — CID 65443269

IUPAC2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C14H16ClNO3S/c15-10-3-1-2-4-11(10)16-12(17)8-20-9-14(5-6-14)7-13(18)19/h1-4H,5-9H2,(H,16,17)(H,18,19)
InChIKeyWFSMUHBXDSGZQI-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.27
Rot. Bonds7

About 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443269) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443269
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C14H16ClNO3S/c15-10-3-1-2-4-11(10)16-12(17)8-20-9-14(5-6-14)7-13(18)19/h1-4H,5-9H2,(H,16,17)(H,18,19)
InChIKeyWFSMUHBXDSGZQI-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444079
2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443101
2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443079
2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443486
2-[[2-(2-chloroanilino)-2-oxoethyl]disulfanyl]-N-(2-chlorophenyl)acetamide
CID 71330084
N-(2-chlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]acetamide
CID 113313241
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 82182296
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
2-[(4-bromophenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 1265415
N-(2-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 875874
2-[1-(aminomethyl)cyclohexyl]-N-(2-chlorophenyl)acetamide
CID 104677439
N-(2-chlorophenyl)-2-(2,3,5,6-tetrachlorophenyl)sulfanylacetamide
CID 2822568

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65443269) is 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is WFSMUHBXDSGZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c15-10-3-1-2-4-11(10)16-12(17)8-20-9-14(5-6-14)7-13(18)19/h1-4H,5-9H2,(H,16,17)(H,18,19).
What are the key properties of 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 313.81 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).