[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate

C25H24N4O5S — CID 55491597

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)n(-c2ccccc2)c1C
InChIInChI=1S/C25H24N4O5S/c1-16-17(2)29(20-8-4-3-5-9-20)24(22(16)14-26)27-23(30)15-34-25(31)18-7-6-10-21(13-18)35(32,33)28-19-11-12-19/h3-10,13,19,28H,11-12,15H2,1-2H3,(H,27,30)
InChIKeyQOXVBIDDNIBLHP-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.20
Rot. Bonds8

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate (PubChem CID 55491597) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
PubChem CID55491597
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)n(-c2ccccc2)c1C
InChIInChI=1S/C25H24N4O5S/c1-16-17(2)29(20-8-4-3-5-9-20)24(22(16)14-26)27-23(30)15-34-25(31)18-7-6-10-21(13-18)35(32,33)28-19-11-12-19/h3-10,13,19,28H,11-12,15H2,1-2H3,(H,27,30)
InChIKeyQOXVBIDDNIBLHP-UHFFFAOYSA-N
XLogP3.20
TPSA130.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16596284
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate
CID 16595747
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16600047
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 16595232
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16596629
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16601945
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55493292
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809010
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16594766
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16591543

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate (CID 55491597) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)n(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is QOXVBIDDNIBLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-16-17(2)29(20-8-4-3-5-9-20)24(22(16)14-26)27-23(30)15-34-25(31)18-7-6-10-21(13-18)35(32,33)28-19-11-12-19/h3-10,13,19,28H,11-12,15H2,1-2H3,(H,27,30).
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 492.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 55491597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).