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

C23H29N3O7S — CID 22586065

IUPACethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCO4)C2)c(C)n(C)c1C
InChIInChI=1S/C23H29N3O7S/c1-5-31-23(28)20-14(2)25(4)15(3)21(20)34(29,30)26-10-6-7-16(12-26)22(27)24-17-8-9-18-19(11-17)33-13-32-18/h8-9,11,16H,5-7,10,12-13H2,1-4H3,(H,24,27)
InChIKeyKVGMQXCWDKBRAC-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.59
Rot. Bonds6

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

ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 22586065) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID22586065
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Nameethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCO4)C2)c(C)n(C)c1C
InChIInChI=1S/C23H29N3O7S/c1-5-31-23(28)20-14(2)25(4)15(3)21(20)34(29,30)26-10-6-7-16(12-26)22(27)24-17-8-9-18-19(11-17)33-13-32-18/h8-9,11,16H,5-7,10,12-13H2,1-4H3,(H,24,27)
InChIKeyKVGMQXCWDKBRAC-UHFFFAOYSA-N
XLogP2.59
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715041
ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715028
ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715043
ethyl 1,2,5-trimethyl-4-[(3S)-3-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502420
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
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
ethyl 4-[(3S)-3-[(4-chloro-2-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715011
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502384
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 22586065) is ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCO4)C2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is KVGMQXCWDKBRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-5-31-23(28)20-14(2)25(4)15(3)21(20)34(29,30)26-10-6-7-16(12-26)22(27)24-17-8-9-18-19(11-17)33-13-32-18/h8-9,11,16H,5-7,10,12-13H2,1-4H3,(H,24,27).
What are the key properties of ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 22586065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).