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

C22H28BrN3O5S — CID 92715043

IUPACethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)c(C)n(C)c1C
InChIInChI=1S/C22H28BrN3O5S/c1-5-31-22(28)19-14(2)25(4)15(3)20(19)32(29,30)26-11-7-8-16(13-26)21(27)24-18-10-6-9-17(23)12-18/h6,9-10,12,16H,5,7-8,11,13H2,1-4H3,(H,24,27)/t16-/m0/s1
InChIKeyJSLSQJAQMDKCGU-INIZCTEOSA-N
MW526.45 g/mol
LogP3.62
Rot. Bonds6

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

ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 92715043) has the molecular formula C22H28BrN3O5S and a molecular weight of 526.45 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID92715043
Molecular FormulaC22H28BrN3O5S
Molecular Weight526.45 g/mol
Exact Mass525.09
IUPAC Nameethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)c(C)n(C)c1C
InChIInChI=1S/C22H28BrN3O5S/c1-5-31-22(28)19-14(2)25(4)15(3)20(19)32(29,30)26-11-7-8-16(13-26)21(27)24-18-10-6-9-17(23)12-18/h6,9-10,12,16H,5,7-8,11,13H2,1-4H3,(H,24,27)/t16-/m0/s1
InChIKeyJSLSQJAQMDKCGU-INIZCTEOSA-N
XLogP3.62
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715041
ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 22586065
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-[(4-chloro-2-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715011
ethyl 1-ethyl-4-[3-[(3-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586085
(3R)-N-(3-bromophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447080
ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938336
ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53094706
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868
ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53094679
ethyl 4-[4-[(3,5-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094704

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 92715043) is ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is JSLSQJAQMDKCGU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28BrN3O5S/c1-5-31-22(28)19-14(2)25(4)15(3)20(19)32(29,30)26-11-7-8-16(13-26)21(27)24-18-10-6-9-17(23)12-18/h6,9-10,12,16H,5,7-8,11,13H2,1-4H3,(H,24,27)/t16-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 526.45 g/mol, XLogP of 3.62, 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-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 92715043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).