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

C24H33N3O7S — CID 53009420

IUPACethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)ccc3OC)CC2)c(C)n(C)c1C
InChIInChI=1S/C24H33N3O7S/c1-7-34-24(29)21-15(2)26(4)16(3)22(21)35(30,31)27-12-10-17(11-13-27)23(28)25-19-14-18(32-5)8-9-20(19)33-6/h8-9,14,17H,7,10-13H2,1-6H3,(H,25,28)
InChIKeyWQBFEECPUPFPJN-UHFFFAOYSA-N
MW507.61 g/mol
LogP2.88
Rot. Bonds8

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

ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 53009420) has the molecular formula C24H33N3O7S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID53009420
Molecular FormulaC24H33N3O7S
Molecular Weight507.61 g/mol
Exact Mass507.20
IUPAC Nameethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)ccc3OC)CC2)c(C)n(C)c1C
InChIInChI=1S/C24H33N3O7S/c1-7-34-24(29)21-15(2)26(4)16(3)22(21)35(30,31)27-12-10-17(11-13-27)23(28)25-19-14-18(32-5)8-9-20(19)33-6/h8-9,14,17H,7,10-13H2,1-6H3,(H,25,28)
InChIKeyWQBFEECPUPFPJN-UHFFFAOYSA-N
XLogP2.88
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[4-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53009416
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-[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 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53094706
ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53094679
ethyl 4-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094690
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094688
N-(2,5-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968075
1-(4-ethoxyphenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 31287920
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 53009420) is ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)ccc3OC)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is WQBFEECPUPFPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O7S/c1-7-34-24(29)21-15(2)26(4)16(3)22(21)35(30,31)27-12-10-17(11-13-27)23(28)25-19-14-18(32-5)8-9-20(19)33-6/h8-9,14,17H,7,10-13H2,1-6H3,(H,25,28).
What are the key properties of ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 53009420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).