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

C23H31N3O7S — CID 92502015

IUPACethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OC)cc2OC)C1
InChIInChI=1S/C23H31N3O7S/c1-6-33-23(28)20-14(2)24-15(3)21(20)34(29,30)26-11-7-8-16(13-26)22(27)25-18-10-9-17(31-4)12-19(18)32-5/h9-10,12,16,24H,6-8,11,13H2,1-5H3,(H,25,27)/t16-/m0/s1
InChIKeyWSGAFSAUVYPKTR-INIZCTEOSA-N
MW493.58 g/mol
LogP2.86
Rot. Bonds8

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

ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 92502015) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID92502015
Molecular FormulaC23H31N3O7S
Molecular Weight493.58 g/mol
Exact Mass493.19
IUPAC Nameethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OC)cc2OC)C1
InChIInChI=1S/C23H31N3O7S/c1-6-33-23(28)20-14(2)24-15(3)21(20)34(29,30)26-11-7-8-16(13-26)22(27)25-18-10-9-17(31-4)12-19(18)32-5/h9-10,12,16,24H,6-8,11,13H2,1-5H3,(H,25,27)/t16-/m0/s1
InChIKeyWSGAFSAUVYPKTR-INIZCTEOSA-N
XLogP2.86
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938297
ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938336
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
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3746097
(3S)-1-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 7379045
ethyl 4-[4-[(2,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938257
N-(2,4-dimethoxyphenyl)-1-(2-methoxyethylsulfonyl)piperidine-3-carboxamide
CID 110335934
ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502442
(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641443
ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938261
N-(2-methoxyphenyl)-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 42654998
ethyl 1-ethyl-4-[3-[(3-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586085

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 92502015) is ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)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@H](C(=O)Nc2ccc(OC)cc2OC)C1.
What is the InChIKey of ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WSGAFSAUVYPKTR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N3O7S/c1-6-33-23(28)20-14(2)24-15(3)21(20)34(29,30)26-11-7-8-16(13-26)22(27)25-18-10-9-17(31-4)12-19(18)32-5/h9-10,12,16,24H,6-8,11,13H2,1-5H3,(H,25,27)/t16-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 92502015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).