ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate

C22H35N3O5S — CID 92502500

IUPACethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCCC3)C2)c(C)n(CC)c1C
InChIInChI=1S/C22H35N3O5S/c1-5-25-16(3)19(22(27)30-6-2)20(17(25)4)31(28,29)24-14-10-11-18(15-24)21(26)23-12-8-7-9-13-23/h18H,5-15H2,1-4H3/t18-/m0/s1
InChIKeyRBHGEJNIQLRVNN-SFHVURJKSA-N
MW453.61 g/mol
LogP2.71
Rot. Bonds6

About ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate

ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate (PubChem CID 92502500) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
PubChem CID92502500
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Nameethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCCC3)C2)c(C)n(CC)c1C
InChIInChI=1S/C22H35N3O5S/c1-5-25-16(3)19(22(27)30-6-2)20(17(25)4)31(28,29)24-14-10-11-18(15-24)21(26)23-12-8-7-9-13-23/h18H,5-15H2,1-4H3/t18-/m0/s1
InChIKeyRBHGEJNIQLRVNN-SFHVURJKSA-N
XLogP2.71
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502489
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-[3-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 46365415
ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 46365405
ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502442
ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 22586067
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-[(2,4-difluorophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502460
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate (CID 92502500) is ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCCC3)C2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The InChIKey is RBHGEJNIQLRVNN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-5-25-16(3)19(22(27)30-6-2)20(17(25)4)31(28,29)24-14-10-11-18(15-24)21(26)23-12-8-7-9-13-23/h18H,5-15H2,1-4H3/t18-/m0/s1.
What are the key properties of ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 92502500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).