[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C18H19ClN2O5S — CID 24687909

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C1CC1
InChIInChI=1S/C18H19ClN2O5S/c1-10-7-14(11(2)21(10)13-4-5-13)16(22)9-26-18(23)12-3-6-15(19)17(8-12)27(20,24)25/h3,6-8,13H,4-5,9H2,1-2H3,(H2,20,24,25)
InChIKeyVJMKHAUZGWXSME-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.78
Rot. Bonds6

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 24687909) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID24687909
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C1CC1
InChIInChI=1S/C18H19ClN2O5S/c1-10-7-14(11(2)21(10)13-4-5-13)16(22)9-26-18(23)12-3-6-15(19)17(8-12)27(20,24)25/h3,6-8,13H,4-5,9H2,1-2H3,(H2,20,24,25)
InChIKeyVJMKHAUZGWXSME-UHFFFAOYSA-N
XLogP2.78
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2116789
ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2411198
ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2458474
[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 2539992
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4314554
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4353425
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 24687912
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 24980432
Ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162646622
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2409996
Ethyl 5-(4-Chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)-1H-pyrrole-3-carboxylate
CID 24894221
[1-[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 4304336

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 24687909) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is VJMKHAUZGWXSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-10-7-14(11(2)21(10)13-4-5-13)16(22)9-26-18(23)12-3-6-15(19)17(8-12)27(20,24)25/h3,6-8,13H,4-5,9H2,1-2H3,(H2,20,24,25).
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 410.88 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 24687909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).