ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate

C23H31N3O5S2 — CID 53094706

IUPACethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(SC)c3)CC2)c(C)n(C)c1C
InChIInChI=1S/C23H31N3O5S2/c1-6-31-23(28)20-15(2)25(4)16(3)21(20)33(29,30)26-12-10-17(11-13-26)22(27)24-18-8-7-9-19(14-18)32-5/h7-9,14,17H,6,10-13H2,1-5H3,(H,24,27)
InChIKeyBCCMVHVYRKEYRH-UHFFFAOYSA-N
MW493.65 g/mol
LogP3.58
Rot. Bonds7

About ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate (PubChem CID 53094706) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
PubChem CID53094706
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Nameethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(SC)c3)CC2)c(C)n(C)c1C
InChIInChI=1S/C23H31N3O5S2/c1-6-31-23(28)20-15(2)25(4)16(3)21(20)33(29,30)26-12-10-17(11-13-26)22(27)24-18-8-7-9-19(14-18)32-5/h7-9,14,17H,6,10-13H2,1-5H3,(H,24,27)
InChIKeyBCCMVHVYRKEYRH-UHFFFAOYSA-N
XLogP3.58
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
ethyl 4-[4-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53009416
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-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53009421
ethyl 1,2,5-trimethyl-4-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53009431
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53009420
ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715028
ethyl 4-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094690
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094688
ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715041

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate (CID 53094706) is ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(SC)c3)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The InChIKey is BCCMVHVYRKEYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-6-31-23(28)20-15(2)25(4)16(3)21(20)33(29,30)26-12-10-17(11-13-26)22(27)24-18-8-7-9-19(14-18)32-5/h7-9,14,17H,6,10-13H2,1-5H3,(H,24,27).
What are the key properties of ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 53094706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).