methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H24N4O6S — CID 27690183

IUPACmethyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1C
InChIInChI=1S/C23H24N4O6S/c1-14-19(23(30)33-3)15(2)25-20(14)22(29)27-26-21(28)17-10-7-11-18(12-17)34(31,32)24-13-16-8-5-4-6-9-16/h4-12,24-25H,13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyXENPCFOWJURCJT-UHFFFAOYSA-N
MW484.53 g/mol
LogP1.97
Rot. Bonds7

About methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 27690183) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID27690183
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Namemethyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1C
InChIInChI=1S/C23H24N4O6S/c1-14-19(23(30)33-3)15(2)25-20(14)22(29)27-26-21(28)17-10-7-11-18(12-17)34(31,32)24-13-16-8-5-4-6-9-16/h4-12,24-25H,13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyXENPCFOWJURCJT-UHFFFAOYSA-N
XLogP1.97
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26587155
N-benzyl-3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26826505
N-benzyl-3-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26247665
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
N-benzyl-3-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 24502761
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
N-[2-[2-[3-(benzylsulfamoyl)benzoyl]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 27690298
1-phenylethyl 3-(benzylsulfamoyl)benzoate
CID 16520938
N-benzyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 27690215
3-(benzylsulfamoyl)-N-methoxy-N-methylbenzamide
CID 17421800
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 27690183) is methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1C.
What is the InChIKey of methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XENPCFOWJURCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-14-19(23(30)33-3)15(2)25-20(14)22(29)27-26-21(28)17-10-7-11-18(12-17)34(31,32)24-13-16-8-5-4-6-9-16/h4-12,24-25H,13H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27690183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).