ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate

C28H29N5O5S — CID 43954612

IUPACethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C28H29N5O5S/c1-5-38-27(35)25-19(3)24(20(4)33(25)17-21-9-7-6-8-10-21)26(34)31-22-11-13-23(14-12-22)39(36,37)32-28-29-16-15-18(2)30-28/h6-16H,5,17H2,1-4H3,(H,31,34)(H,29,30,32)
InChIKeyDVMJNAWHHFIVCS-UHFFFAOYSA-N
MW547.64 g/mol
LogP4.48
Rot. Bonds9

About ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate

ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate (PubChem CID 43954612) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate
PubChem CID43954612
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC Nameethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C28H29N5O5S/c1-5-38-27(35)25-19(3)24(20(4)33(25)17-21-9-7-6-8-10-21)26(34)31-22-11-13-23(14-12-22)39(36,37)32-28-29-16-15-18(2)30-28/h6-16H,5,17H2,1-4H3,(H,31,34)(H,29,30,32)
InChIKeyDVMJNAWHHFIVCS-UHFFFAOYSA-N
XLogP4.48
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate (CID 43954612) is ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate?
The InChIKey is DVMJNAWHHFIVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-5-38-27(35)25-19(3)24(20(4)33(25)17-21-9-7-6-8-10-21)26(34)31-22-11-13-23(14-12-22)39(36,37)32-28-29-16-15-18(2)30-28/h6-16H,5,17H2,1-4H3,(H,31,34)(H,29,30,32).
What are the key properties of ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate?
ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate has a molecular weight of 547.64 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 43954612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).