[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C20H19ClN2O4S — CID 8815839

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)NC(=O)NC1CC1
InChIInChI=1S/C20H19ClN2O4S/c21-15-5-9-17(10-6-15)28-12-13-1-3-14(4-2-13)19(25)27-11-18(24)23-20(26)22-16-7-8-16/h1-6,9-10,16H,7-8,11-12H2,(H2,22,23,24,26)
InChIKeyXUDPEMXIXFCRMM-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.78
Rot. Bonds7

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 8815839) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID8815839
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)NC(=O)NC1CC1
InChIInChI=1S/C20H19ClN2O4S/c21-15-5-9-17(10-6-15)28-12-13-1-3-14(4-2-13)19(25)27-11-18(24)23-20(26)22-16-7-8-16/h1-6,9-10,16H,7-8,11-12H2,(H2,22,23,24,26)
InChIKeyXUDPEMXIXFCRMM-UHFFFAOYSA-N
XLogP3.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2469053
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815875
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841089
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985367
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 4854090
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-chlorobenzoate
CID 7838563
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841095
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579597
[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3345275
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 26058523
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553938

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 8815839) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)NC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is XUDPEMXIXFCRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c21-15-5-9-17(10-6-15)28-12-13-1-3-14(4-2-13)19(25)27-11-18(24)23-20(26)22-16-7-8-16/h1-6,9-10,16H,7-8,11-12H2,(H2,22,23,24,26).
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 418.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 8815839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).