ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

C26H31N3O6S — CID 42674535

IUPACethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(Cc2ccncc2)S(=O)(=O)c2ccc(OC)cc2)c(C)n1CC
InChIInChI=1S/C26H31N3O6S/c1-6-29-19(4)24(18(3)25(29)26(31)35-7-2)23(30)17-28(16-20-12-14-27-15-13-20)36(32,33)22-10-8-21(34-5)9-11-22/h8-15H,6-7,16-17H2,1-5H3
InChIKeyOUZUNHXLQLCAMG-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.78
Rot. Bonds11

About ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42674535) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42674535
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Nameethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(Cc2ccncc2)S(=O)(=O)c2ccc(OC)cc2)c(C)n1CC
InChIInChI=1S/C26H31N3O6S/c1-6-29-19(4)24(18(3)25(29)26(31)35-7-2)23(30)17-28(16-20-12-14-27-15-13-20)36(32,33)22-10-8-21(34-5)9-11-22/h8-15H,6-7,16-17H2,1-5H3
InChIKeyOUZUNHXLQLCAMG-UHFFFAOYSA-N
XLogP3.78
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[(4-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674285
ethyl 4-[2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672535
ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800610
methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42678014
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823171
methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42678034
methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677652
ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42800616
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93144641
ethyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]pyrrole-2-carboxylate
CID 42672219
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42674535) is ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(Cc2ccncc2)S(=O)(=O)c2ccc(OC)cc2)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is OUZUNHXLQLCAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-6-29-19(4)24(18(3)25(29)26(31)35-7-2)23(30)17-28(16-20-12-14-27-15-13-20)36(32,33)22-10-8-21(34-5)9-11-22/h8-15H,6-7,16-17H2,1-5H3.
What are the key properties of ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42674535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).