ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate

C24H33N3O6S — CID 92502442

IUPACethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)cc3)C2)c(C)n(CC)c1C
InChIInChI=1S/C24H33N3O6S/c1-6-27-16(3)21(24(29)33-7-2)22(17(27)4)34(30,31)26-14-8-9-18(15-26)23(28)25-19-10-12-20(32-5)13-11-19/h10-13,18H,6-9,14-15H2,1-5H3,(H,25,28)/t18-/m0/s1
InChIKeyBFBAANAFEQVNBU-SFHVURJKSA-N
MW491.61 g/mol
LogP3.35
Rot. Bonds8

About ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 92502442) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID92502442
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Nameethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)cc3)C2)c(C)n(CC)c1C
InChIInChI=1S/C24H33N3O6S/c1-6-27-16(3)21(24(29)33-7-2)22(17(27)4)34(30,31)26-14-8-9-18(15-26)23(28)25-19-10-12-20(32-5)13-11-19/h10-13,18H,6-9,14-15H2,1-5H3,(H,25,28)/t18-/m0/s1
InChIKeyBFBAANAFEQVNBU-SFHVURJKSA-N
XLogP3.35
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-4-[3-[(3-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586085
ethyl 1-ethyl-2,5-dimethyl-4-[(3R)-3-[(6-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92731160
ethyl 1-ethyl-2,5-dimethyl-4-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 46365407
ethyl 4-[(3S)-3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502458
ethyl 4-[3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586094
ethyl 4-[(3S)-3-[(2,4-difluorophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502460
ethyl 4-[3-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 46365415
ethyl 1,2,5-trimethyl-4-[(3S)-3-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502420
ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502500
ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715028
ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 46365405
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate (CID 92502442) is ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)cc3)C2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is BFBAANAFEQVNBU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-6-27-16(3)21(24(29)33-7-2)22(17(27)4)34(30,31)26-14-8-9-18(15-26)23(28)25-19-10-12-20(32-5)13-11-19/h10-13,18H,6-9,14-15H2,1-5H3,(H,25,28)/t18-/m0/s1.
What are the key properties of ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 92502442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).