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

C17H22ClNO3S2 — CID 7963161

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C17H22ClNO3S2/c1-12-14(18)6-4-7-15(12)19-16(20)11-22-17(21)8-3-2-5-13-9-10-23-24-13/h4,6-7,13H,2-3,5,8-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyZCKYBZKKYWIXSJ-ZDUSSCGKSA-N
MW387.95 g/mol
LogP4.84
Rot. Bonds8

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 7963161) has the molecular formula C17H22ClNO3S2 and a molecular weight of 387.95 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID7963161
Molecular FormulaC17H22ClNO3S2
Molecular Weight387.95 g/mol
Exact Mass387.07
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C17H22ClNO3S2/c1-12-14(18)6-4-7-15(12)19-16(20)11-22-17(21)8-3-2-5-13-9-10-23-24-13/h4,6-7,13H,2-3,5,8-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyZCKYBZKKYWIXSJ-ZDUSSCGKSA-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-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963223
[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-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46639453
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840675
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982074
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500146
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128165

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 7963161) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is Cc1c(Cl)cccc1NC(=O)COC(=O)CCCC[C@H]1CCSS1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is ZCKYBZKKYWIXSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClNO3S2/c1-12-14(18)6-4-7-15(12)19-16(20)11-22-17(21)8-3-2-5-13-9-10-23-24-13/h4,6-7,13H,2-3,5,8-11H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-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-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7963161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).