methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate

C20H25N3O5S — CID 53068920

IUPACmethyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(C)n2C)cc1
InChIInChI=1S/C20H25N3O5S/c1-14-18(29(26,27)23-11-5-4-6-12-23)13-17(22(14)2)19(24)21-16-9-7-15(8-10-16)20(25)28-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,21,24)
InChIKeyMTDPRYWEEPAFBC-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.55
Rot. Bonds5

About methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate

methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate (PubChem CID 53068920) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
PubChem CID53068920
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Namemethyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(C)n2C)cc1
InChIInChI=1S/C20H25N3O5S/c1-14-18(29(26,27)23-11-5-4-6-12-23)13-17(22(14)2)19(24)21-16-9-7-15(8-10-16)20(25)28-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,21,24)
InChIKeyMTDPRYWEEPAFBC-UHFFFAOYSA-N
XLogP2.55
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068846
ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068865
N-(3-fluorophenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068868
N-(2,5-dimethylphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068882
N-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068913
methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
CID 46547480
ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069155
N-cycloheptyl-1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068779
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 45373598
N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068896

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate (CID 53068920) is methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(C)n2C)cc1.
What is the InChIKey of methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate?
The InChIKey is MTDPRYWEEPAFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-14-18(29(26,27)23-11-5-4-6-12-23)13-17(22(14)2)19(24)21-16-9-7-15(8-10-16)20(25)28-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,21,24).
What are the key properties of methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate?
methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate has a molecular weight of 419.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 53068920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).