ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

C23H31N3O6S — CID 20938268

IUPACethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2OC)CC1
InChIInChI=1S/C23H31N3O6S/c1-5-32-23(28)20-15(2)25-16(3)21(20)33(29,30)26-12-10-17(11-13-26)22(27)24-14-18-8-6-7-9-19(18)31-4/h6-9,17,25H,5,10-14H2,1-4H3,(H,24,27)
InChIKeyRSZMUKPNEUJURK-UHFFFAOYSA-N
MW477.58 g/mol
LogP2.53
Rot. Bonds8

About ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20938268) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20938268
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Nameethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2OC)CC1
InChIInChI=1S/C23H31N3O6S/c1-5-32-23(28)20-15(2)25-16(3)21(20)33(29,30)26-12-10-17(11-13-26)22(27)24-14-18-8-6-7-9-19(18)31-4/h6-9,17,25H,5,10-14H2,1-4H3,(H,24,27)
InChIKeyRSZMUKPNEUJURK-UHFFFAOYSA-N
XLogP2.53
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 53007373
N-[(2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 774752
ethyl 2,5-dimethyl-4-[4-(2-thiophen-2-ylethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938294
ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938261
1-(4-ethoxyphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 31287972
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938243
ethyl 4-[4-[(2,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938257
N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285534
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 6619281
ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938255
N-[(2-methoxyphenyl)methyl]-1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carboxamide
CID 1469325

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20938268) is ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2OC)CC1.
What is the InChIKey of ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is RSZMUKPNEUJURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-5-32-23(28)20-15(2)25-16(3)21(20)33(29,30)26-12-10-17(11-13-26)22(27)24-14-18-8-6-7-9-19(18)31-4/h6-9,17,25H,5,10-14H2,1-4H3,(H,24,27).
What are the key properties of ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).