methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate

C19H25N3O5S — CID 33117792

IUPACmethyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C19H25N3O5S/c1-5-15-16(19(24)27-4)12(2)17(22-15)18(23)21-10-13-6-8-14(9-7-13)11-28(25,26)20-3/h6-9,20,22H,5,10-11H2,1-4H3,(H,21,23)
InChIKeyAMRCGHKGPBUMBR-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.65
Rot. Bonds8

About methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate

methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 33117792) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID33117792
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Namemethyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C19H25N3O5S/c1-5-15-16(19(24)27-4)12(2)17(22-15)18(23)21-10-13-6-8-14(9-7-13)11-28(25,26)20-3/h6-9,20,22H,5,10-11H2,1-4H3,(H,21,23)
InChIKeyAMRCGHKGPBUMBR-UHFFFAOYSA-N
XLogP1.65
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-ethyl-5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 48502076
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
methyl 2-ethyl-4-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 51187269
methyl 2-ethyl-4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 138995343
methyl 2-ethyl-4-methyl-5-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 51207851
2-(4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 17419617
methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 17409445
2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 25387525
methyl 5-(dipropylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 36679757
4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 38122539
methyl 5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 134045726

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 33117792) is methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AMRCGHKGPBUMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-5-15-16(19(24)27-4)12(2)17(22-15)18(23)21-10-13-6-8-14(9-7-13)11-28(25,26)20-3/h6-9,20,22H,5,10-11H2,1-4H3,(H,21,23).
What are the key properties of methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methyl-5-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 33117792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).