ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

C22H29N3O5S — CID 20938336

IUPACethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C22H29N3O5S/c1-5-30-22(27)19-15(3)23-16(4)20(19)31(28,29)25-11-7-9-17(13-25)21(26)24-18-10-6-8-14(2)12-18/h6,8,10,12,17,23H,5,7,9,11,13H2,1-4H3,(H,24,26)
InChIKeyAMBSJFQIZXVZQL-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.16
Rot. Bonds6

About ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (PubChem CID 20938336) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
PubChem CID20938336
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Nameethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C22H29N3O5S/c1-5-30-22(27)19-15(3)23-16(4)20(19)31(28,29)25-11-7-9-17(13-25)21(26)24-18-10-6-8-14(2)12-18/h6,8,10,12,17,23H,5,7,9,11,13H2,1-4H3,(H,24,26)
InChIKeyAMBSJFQIZXVZQL-UHFFFAOYSA-N
XLogP3.16
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 92502025
ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 92502015
ethyl 4-[3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938297
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048
ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715043
ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938261
ethyl 1-ethyl-4-[3-[(3-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586085
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078458
ethyl 4-[4-[(2,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938257
ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 46336052
(3R)-N-(3-bromophenyl)-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 39033321

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (CID 20938336) is ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccc(C)c2)C1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The InChIKey is AMBSJFQIZXVZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-5-30-22(27)19-15(3)23-16(4)20(19)31(28,29)25-11-7-9-17(13-25)21(26)24-18-10-6-8-14(2)12-18/h6,8,10,12,17,23H,5,7,9,11,13H2,1-4H3,(H,24,26).
What are the key properties of ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).