[(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C22H23NO4S — CID 7638507

IUPAC[(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C22H23NO4S/c1-15-10-12-16(13-11-15)23-21(25)14-28-20-9-5-2-6-17(20)22(26)27-19-8-4-3-7-18(19)24/h2,5-6,9-13,19H,3-4,7-8,14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyPCVVXPIUVIKVHA-LJQANCHMSA-N
MW397.50 g/mol
LogP4.39
Rot. Bonds6

About [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

[(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7638507) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7638507
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name[(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C22H23NO4S/c1-15-10-12-16(13-11-15)23-21(25)14-28-20-9-5-2-6-17(20)22(26)27-19-8-4-3-7-18(19)24/h2,5-6,9-13,19H,3-4,7-8,14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyPCVVXPIUVIKVHA-LJQANCHMSA-N
XLogP4.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 51673323
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898915
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255
2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119374480
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106291
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8555374
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55420905
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55371166

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 7638507) is [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H]2CCCCC2=O)cc1.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is PCVVXPIUVIKVHA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-15-10-12-16(13-11-15)23-21(25)14-28-20-9-5-2-6-17(20)22(26)27-19-8-4-3-7-18(19)24/h2,5-6,9-13,19H,3-4,7-8,14H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
[(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 397.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7638507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).