ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate

C21H23N5O5S — CID 43953993

IUPACethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C)n1C
InChIInChI=1S/C21H23N5O5S/c1-5-31-20(28)18-13(2)17(14(3)26(18)4)19(27)24-15-7-9-16(10-8-15)32(29,30)25-21-22-11-6-12-23-21/h6-12H,5H2,1-4H3,(H,24,27)(H,22,23,25)
InChIKeyHFAUUFCXAMFNOC-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.66
Rot. Bonds7

About ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate (PubChem CID 43953993) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate
PubChem CID43953993
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Nameethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C)n1C
InChIInChI=1S/C21H23N5O5S/c1-5-31-20(28)18-13(2)17(14(3)26(18)4)19(27)24-15-7-9-16(10-8-15)32(29,30)25-21-22-11-6-12-23-21/h6-12H,5H2,1-4H3,(H,24,27)(H,22,23,25)
InChIKeyHFAUUFCXAMFNOC-UHFFFAOYSA-N
XLogP2.66
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[(4-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4165372
ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate
CID 43954612
2,3,4,5,6-pentafluoro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2169475
3,5-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2597997
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4168784
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-3-carboxamide
CID 674488
ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954016
3,4-dimethoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 1084470
1-ethyl-3-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 19474237
ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43953979
5-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 26912608
4-(dimethylsulfamoyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 4671821

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate (CID 43953993) is ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate?
The InChIKey is HFAUUFCXAMFNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-5-31-20(28)18-13(2)17(14(3)26(18)4)19(27)24-15-7-9-16(10-8-15)32(29,30)25-21-22-11-6-12-23-21/h6-12H,5H2,1-4H3,(H,24,27)(H,22,23,25).
What are the key properties of ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 43953993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).