[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C21H24N4O7S — CID 4840590

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)CC1
InChIInChI=1S/C21H24N4O7S/c1-15(26)24-9-11-25(12-10-24)33(30,31)17-6-3-5-16(13-17)21(29)32-14-19(27)22-20(28)18-7-4-8-23(18)2/h3-8,13H,9-12,14H2,1-2H3,(H,22,27,28)
InChIKeyRJGXVZMVFSGOBZ-UHFFFAOYSA-N
MW476.51 g/mol
LogP-0.01
Rot. Bonds6

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 4840590) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID4840590
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)CC1
InChIInChI=1S/C21H24N4O7S/c1-15(26)24-9-11-25(12-10-24)33(30,31)17-6-3-5-16(13-17)21(29)32-14-19(27)22-20(28)18-7-4-8-23(18)2/h3-8,13H,9-12,14H2,1-2H3,(H,22,27,28)
InChIKeyRJGXVZMVFSGOBZ-UHFFFAOYSA-N
XLogP-0.01
TPSA135.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 4840590) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)CC1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is RJGXVZMVFSGOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7S/c1-15(26)24-9-11-25(12-10-24)33(30,31)17-6-3-5-16(13-17)21(29)32-14-19(27)22-20(28)18-7-4-8-23(18)2/h3-8,13H,9-12,14H2,1-2H3,(H,22,27,28).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 476.51 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4840590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).