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

C25H36N4O5S — CID 92715041

IUPACethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(N(C)C)c3)C2)c(C)n(C)c1C
InChIInChI=1S/C25H36N4O5S/c1-8-34-25(31)22-17(3)28(7)18(4)23(22)35(32,33)29-13-9-10-19(15-29)24(30)26-20-12-11-16(2)21(14-20)27(5)6/h11-12,14,19H,8-10,13,15H2,1-7H3,(H,26,30)/t19-/m0/s1
InChIKeyNJJYHASQXFNRED-IBGZPJMESA-N
MW504.65 g/mol
LogP3.23
Rot. Bonds7

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

ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 92715041) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID92715041
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC Nameethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(N(C)C)c3)C2)c(C)n(C)c1C
InChIInChI=1S/C25H36N4O5S/c1-8-34-25(31)22-17(3)28(7)18(4)23(22)35(32,33)29-13-9-10-19(15-29)24(30)26-20-12-11-16(2)21(14-20)27(5)6/h11-12,14,19H,8-10,13,15H2,1-7H3,(H,26,30)/t19-/m0/s1
InChIKeyNJJYHASQXFNRED-IBGZPJMESA-N
XLogP3.23
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 22586065
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-[(4-chloro-2-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715011
ethyl 4-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502431
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502384
ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502442
ethyl 4-[4-[(3,5-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094704
ethyl 1,2,5-trimethyl-4-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586073

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 92715041) is ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(N(C)C)c3)C2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is NJJYHASQXFNRED-IBGZPJMESA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-8-34-25(31)22-17(3)28(7)18(4)23(22)35(32,33)29-13-9-10-19(15-29)24(30)26-20-12-11-16(2)21(14-20)27(5)6/h11-12,14,19H,8-10,13,15H2,1-7H3,(H,26,30)/t19-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 504.65 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 92715041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).