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

C23H31N3O5S — CID 20938261

IUPACethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H31N3O5S/c1-6-31-23(28)20-16(4)24-17(5)21(20)32(29,30)26-11-9-18(10-12-26)22(27)25-19-8-7-14(2)15(3)13-19/h7-8,13,18,24H,6,9-12H2,1-5H3,(H,25,27)
InChIKeyLVKCZVRTSNMFLS-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.46
Rot. Bonds6

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

ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20938261) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20938261
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Nameethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H31N3O5S/c1-6-31-23(28)20-16(4)24-17(5)21(20)32(29,30)26-11-9-18(10-12-26)22(27)25-19-8-7-14(2)15(3)13-19/h7-8,13,18,24H,6,9-12H2,1-5H3,(H,25,27)
InChIKeyLVKCZVRTSNMFLS-UHFFFAOYSA-N
XLogP3.46
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[4-[(2,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938257
ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938336
ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 53094671
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938243
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-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938268
ethyl 2,5-dimethyl-4-[4-(2-thiophen-2-ylethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938294
1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 53027296
ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 53007373
ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938255
1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 53005822
ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 92502015

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20938261) is ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LVKCZVRTSNMFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-6-31-23(28)20-16(4)24-17(5)21(20)32(29,30)26-11-9-18(10-12-26)22(27)25-19-8-7-14(2)15(3)13-19/h7-8,13,18,24H,6,9-12H2,1-5H3,(H,25,27).
What are the key properties of ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).