[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C20H24N2O5S — CID 7839575

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-13-4-8-17(9-5-13)28(25,26)21-11-20(24)27-12-19(23)18-10-14(2)22(15(18)3)16-6-7-16/h4-5,8-10,16,21H,6-7,11-12H2,1-3H3
InChIKeyKBGWKGNPCYTOGW-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.45
Rot. Bonds8

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7839575) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID7839575
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-13-4-8-17(9-5-13)28(25,26)21-11-20(24)27-12-19(23)18-10-14(2)22(15(18)3)16-6-7-16/h4-5,8-10,16,21H,6-7,11-12H2,1-3H3
InChIKeyKBGWKGNPCYTOGW-UHFFFAOYSA-N
XLogP2.45
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55317019
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828192
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 7783390
1-cyclopropyl-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 2325885
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate
CID 33149207
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270584
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569933
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569974
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 8763999
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528078
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901445
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512190

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 7839575) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is KBGWKGNPCYTOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-4-8-17(9-5-13)28(25,26)21-11-20(24)27-12-19(23)18-10-14(2)22(15(18)3)16-6-7-16/h4-5,8-10,16,21H,6-7,11-12H2,1-3H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 404.49 g/mol, XLogP of 2.45, 8 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] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7839575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).