[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate

C18H21N3O5S — CID 7973988

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2(C#N)CCCC2)c1
InChIInChI=1S/C18H21N3O5S/c1-2-10-20-27(24,25)15-7-5-6-14(11-15)17(23)26-12-16(22)21-18(13-19)8-3-4-9-18/h2,5-7,11,20H,1,3-4,8-10,12H2,(H,21,22)
InChIKeyOBRVSFXAPFUWBN-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.26
Rot. Bonds8

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7973988) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
PubChem CID7973988
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2(C#N)CCCC2)c1
InChIInChI=1S/C18H21N3O5S/c1-2-10-20-27(24,25)15-7-5-6-14(11-15)17(23)26-12-16(22)21-18(13-19)8-3-4-9-18/h2,5-7,11,20H,1,3-4,8-10,12H2,(H,21,22)
InChIKeyOBRVSFXAPFUWBN-UHFFFAOYSA-N
XLogP1.26
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
CID 8011133
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
N-[1-(aminomethyl)cyclopentyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 119564871
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973749
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973955
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7912998
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973703
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386923
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate (CID 7973988) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2(C#N)CCCC2)c1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is OBRVSFXAPFUWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-2-10-20-27(24,25)15-7-5-6-14(11-15)17(23)26-12-16(22)21-18(13-19)8-3-4-9-18/h2,5-7,11,20H,1,3-4,8-10,12H2,(H,21,22).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7973988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).