ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

C23H37N3O5S — CID 92502384

IUPACethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCCC3)C2)c(C)n(C)c1C
InChIInChI=1S/C23H37N3O5S/c1-5-31-23(28)20-16(2)25(4)17(3)21(20)32(29,30)26-14-10-11-18(15-26)22(27)24-19-12-8-6-7-9-13-19/h18-19H,5-15H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyIWFFEWMNFOELCQ-SFHVURJKSA-N
MW467.63 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 92502384) has the molecular formula C23H37N3O5S and a molecular weight of 467.63 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID92502384
Molecular FormulaC23H37N3O5S
Molecular Weight467.63 g/mol
Exact Mass467.25
IUPAC Nameethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCCC3)C2)c(C)n(C)c1C
InChIInChI=1S/C23H37N3O5S/c1-5-31-23(28)20-16(2)25(4)17(3)21(20)32(29,30)26-14-10-11-18(15-26)22(27)24-19-12-8-6-7-9-13-19/h18-19H,5-15H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyIWFFEWMNFOELCQ-SFHVURJKSA-N
XLogP3.06
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094688
ethyl 4-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094690
ethyl 4-[3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586094
ethyl 4-[(3S)-3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502458
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868
ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92731119
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282
ethyl 1,2,5-trimethyl-4-[(3S)-3-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502420
ethyl 1,2,5-trimethyl-4-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586073
ethyl 4-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502431
ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715043

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 92502384) is ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCCC3)C2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is IWFFEWMNFOELCQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H37N3O5S/c1-5-31-23(28)20-16(2)25(4)17(3)21(20)32(29,30)26-14-10-11-18(15-26)22(27)24-19-12-8-6-7-9-13-19/h18-19H,5-15H2,1-4H3,(H,24,27)/t18-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 467.63 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 92502384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).