ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate

C21H27N3O5S — CID 53068865

IUPACethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(C)n2C)c1
InChIInChI=1S/C21H27N3O5S/c1-4-29-21(26)16-9-8-10-17(13-16)22-20(25)18-14-19(15(2)23(18)3)30(27,28)24-11-6-5-7-12-24/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,22,25)
InChIKeyOIVJXBBIRUHGOK-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.94
Rot. Bonds6

About ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate

ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate (PubChem CID 53068865) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
PubChem CID53068865
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Nameethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(C)n2C)c1
InChIInChI=1S/C21H27N3O5S/c1-4-29-21(26)16-9-8-10-17(13-16)22-20(25)18-14-19(15(2)23(18)3)30(27,28)24-11-6-5-7-12-24/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,22,25)
InChIKeyOIVJXBBIRUHGOK-UHFFFAOYSA-N
XLogP2.94
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068868
ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069155
methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068920
N-(3,4-dimethoxyphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068846
ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
CID 53006312
N-(2,5-dimethylphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068882
ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
CID 53064394
ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 25444278
N-(3-acetylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 34832529
N-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068913
N-(3-ethylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349254
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate (CID 53068865) is ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(C)n2C)c1.
What is the InChIKey of ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate?
The InChIKey is OIVJXBBIRUHGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-4-29-21(26)16-9-8-10-17(13-16)22-20(25)18-14-19(15(2)23(18)3)30(27,28)24-11-6-5-7-12-24/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,22,25).
What are the key properties of ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate?
ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate has a molecular weight of 433.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 53068865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).