[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

C25H28N2O5S — CID 4554079

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1C
InChIInChI=1S/C25H28N2O5S/c1-4-13-27-18(2)14-23(19(27)3)24(28)17-32-25(29)21-11-8-12-22(15-21)33(30,31)26-16-20-9-6-5-7-10-20/h5-12,14-15,26H,4,13,16-17H2,1-3H3
InChIKeyIKOWQBSUKHZZRM-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.03
Rot. Bonds10

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 4554079) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID4554079
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1C
InChIInChI=1S/C25H28N2O5S/c1-4-13-27-18(2)14-23(19(27)3)24(28)17-32-25(29)21-11-8-12-22(15-21)33(30,31)26-16-20-9-6-5-7-10-20/h5-12,14-15,26H,4,13,16-17H2,1-3H3
InChIKeyIKOWQBSUKHZZRM-UHFFFAOYSA-N
XLogP4.03
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520940
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836937
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988389
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857248
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16521077
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2659636

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 4554079) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is CCCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is IKOWQBSUKHZZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-4-13-27-18(2)14-23(19(27)3)24(28)17-32-25(29)21-11-8-12-22(15-21)33(30,31)26-16-20-9-6-5-7-10-20/h5-12,14-15,26H,4,13,16-17H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 468.58 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 4554079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).