[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C20H27ClN2O4S — CID 11903811

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O4S/c1-13-4-3-5-17(14(13)2)23-18(24)10-27-20(26)12-28-11-19(25)22-16-8-6-15(21)7-9-16/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14-,17+/m1/s1
InChIKeyLVVHRUSZHJQMEJ-CPUCHLNUSA-N
MW426.97 g/mol
LogP3.50
Rot. Bonds8

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 11903811) has the molecular formula C20H27ClN2O4S and a molecular weight of 426.97 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID11903811
Molecular FormulaC20H27ClN2O4S
Molecular Weight426.97 g/mol
Exact Mass426.14
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O4S/c1-13-4-3-5-17(14(13)2)23-18(24)10-27-20(26)12-28-11-19(25)22-16-8-6-15(21)7-9-16/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14-,17+/m1/s1
InChIKeyLVVHRUSZHJQMEJ-CPUCHLNUSA-N
XLogP3.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9403960
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429786
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 7041193
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684464
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 98293859
[2-(ethylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502076
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 11924257
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 42967430
N-(4-chlorophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 43078612
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 11919406
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 11918533

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 11903811) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is LVVHRUSZHJQMEJ-CPUCHLNUSA-N. The full InChI is InChI=1S/C20H27ClN2O4S/c1-13-4-3-5-17(14(13)2)23-18(24)10-27-20(26)12-28-11-19(25)22-16-8-6-15(21)7-9-16/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14-,17+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 426.97 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 11903811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).