[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate

C16H22N2O5S3 — CID 7963060

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)CCCC[C@@H]2CCSS2)c1
InChIInChI=1S/C16H22N2O5S3/c17-26(21,22)14-6-3-4-12(10-14)18-15(19)11-23-16(20)7-2-1-5-13-8-9-24-25-13/h3-4,6,10,13H,1-2,5,7-9,11H2,(H,18,19)(H2,17,21,22)/t13-/m1/s1
InChIKeyKYMCNMCWRGGQKG-CYBMUJFWSA-N
MW418.56 g/mol
LogP2.53
Rot. Bonds9

About [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate

[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 7963060) has the molecular formula C16H22N2O5S3 and a molecular weight of 418.56 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID7963060
Molecular FormulaC16H22N2O5S3
Molecular Weight418.56 g/mol
Exact Mass418.07
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)CCCC[C@@H]2CCSS2)c1
InChIInChI=1S/C16H22N2O5S3/c17-26(21,22)14-6-3-4-12(10-14)18-15(19)11-23-16(20)7-2-1-5-13-8-9-24-25-13/h3-4,6,10,13H,1-2,5,7-9,11H2,(H,18,19)(H2,17,21,22)/t13-/m1/s1
InChIKeyKYMCNMCWRGGQKG-CYBMUJFWSA-N
XLogP2.53
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-oxo-2-(3-sulfamoylanilino)ethyl] pentanoate
CID 7790348
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7762043
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963086
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963161
[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963195
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963223
methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate
CID 7963062
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095
5-[(3R)-dithiolan-3-yl]-N-[3-(2H-tetrazol-5-yl)phenyl]pentanamide
CID 95908828
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963019
3-cyclohexyl-N-(3-sulfamoylphenyl)propanamide
CID 4588833
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16534909

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate (CID 7963060) is [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate is NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCCC[C@@H]2CCSS2)c1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is KYMCNMCWRGGQKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O5S3/c17-26(21,22)14-6-3-4-12(10-14)18-15(19)11-23-16(20)7-2-1-5-13-8-9-24-25-13/h3-4,6,10,13H,1-2,5,7-9,11H2,(H,18,19)(H2,17,21,22)/t13-/m1/s1.
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 418.56 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7963060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).