[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate

C17H22ClNO3S2 — CID 7963223

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCC[C@@H]2CCSS2)c(Cl)c1
InChIInChI=1S/C17H22ClNO3S2/c1-12-6-7-15(14(18)10-12)19-16(20)11-22-17(21)5-3-2-4-13-8-9-23-24-13/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyBNEUHTSUGSWJQK-CYBMUJFWSA-N
MW387.95 g/mol
LogP4.84
Rot. Bonds8

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 7963223) has the molecular formula C17H22ClNO3S2 and a molecular weight of 387.95 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID7963223
Molecular FormulaC17H22ClNO3S2
Molecular Weight387.95 g/mol
Exact Mass387.07
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCC[C@@H]2CCSS2)c(Cl)c1
InChIInChI=1S/C17H22ClNO3S2/c1-12-6-7-15(14(18)10-12)19-16(20)11-22-17(21)5-3-2-4-13-8-9-23-24-13/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyBNEUHTSUGSWJQK-CYBMUJFWSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.95
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963161
methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate
CID 7963062
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751589
[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963195
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7762043
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963060
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963019
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547362
N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 92826449
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631839
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2507011
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829271

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate (CID 7963223) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate is Cc1ccc(NC(=O)COC(=O)CCCC[C@@H]2CCSS2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is BNEUHTSUGSWJQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22ClNO3S2/c1-12-6-7-15(14(18)10-12)19-16(20)11-22-17(21)5-3-2-4-13-8-9-23-24-13/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 387.95 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7963223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).