[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C23H30N2O6S — CID 42988389

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1C
InChIInChI=1S/C23H30N2O6S/c1-4-11-25-16(2)13-21(17(25)3)22(26)15-31-23(27)18-7-9-20(10-8-18)32(28,29)24-14-19-6-5-12-30-19/h7-10,13,19,24H,4-6,11-12,14-15H2,1-3H3
InChIKeyASJFVGOFSJNPCQ-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.01
Rot. Bonds10

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42988389) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42988389
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1C
InChIInChI=1S/C23H30N2O6S/c1-4-11-25-16(2)13-21(17(25)3)22(26)15-31-23(27)18-7-9-20(10-8-18)32(28,29)24-14-19-6-5-12-30-19/h7-10,13,19,24H,4-6,11-12,14-15H2,1-3H3
InChIKeyASJFVGOFSJNPCQ-UHFFFAOYSA-N
XLogP3.01
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988399
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 41165853
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-nitrobenzoate
CID 2653760
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-(ethylsulfamoyl)benzoate
CID 7828186
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828192
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42988389) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is CCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is ASJFVGOFSJNPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-4-11-25-16(2)13-21(17(25)3)22(26)15-31-23(27)18-7-9-20(10-8-18)32(28,29)24-14-19-6-5-12-30-19/h7-10,13,19,24H,4-6,11-12,14-15H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 462.57 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42988389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).