[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C21H24ClNO3S — CID 7841095

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO3S/c1-15(2)11-12-23-20(24)13-26-21(25)17-5-3-16(4-6-17)14-27-19-9-7-18(22)8-10-19/h3-10,15H,11-14H2,1-2H3,(H,23,24)
InChIKeyHUILCFWLSOIUKA-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.95
Rot. Bonds9

About [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 7841095) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID7841095
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO3S/c1-15(2)11-12-23-20(24)13-26-21(25)17-5-3-16(4-6-17)14-27-19-9-7-18(22)8-10-19/h3-10,15H,11-14H2,1-2H3,(H,23,24)
InChIKeyHUILCFWLSOIUKA-UHFFFAOYSA-N
XLogP4.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841089
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815875
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2469053
[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859585
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 4854090
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 112781367
[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790646
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815839
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 26058523

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 7841095) is [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is CC(C)CCNC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is HUILCFWLSOIUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-15(2)11-12-23-20(24)13-26-21(25)17-5-3-16(4-6-17)14-27-19-9-7-18(22)8-10-19/h3-10,15H,11-14H2,1-2H3,(H,23,24).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 405.95 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7841095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).