[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C17H18ClN3O6S — CID 2481198

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)c2cccn2C)c1
InChIInChI=1S/C17H18ClN3O6S/c1-20(2)28(25,26)11-6-7-13(18)12(9-11)17(24)27-10-15(22)19-16(23)14-5-4-8-21(14)3/h4-9H,10H2,1-3H3,(H,19,22,23)
InChIKeyYCWXHUVYNJBSRS-UHFFFAOYSA-N
MW427.87 g/mol
LogP1.04
Rot. Bonds6

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 2481198) has the molecular formula C17H18ClN3O6S and a molecular weight of 427.87 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID2481198
Molecular FormulaC17H18ClN3O6S
Molecular Weight427.87 g/mol
Exact Mass427.06
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)c2cccn2C)c1
InChIInChI=1S/C17H18ClN3O6S/c1-20(2)28(25,26)11-6-7-13(18)12(9-11)17(24)27-10-15(22)19-16(23)14-5-4-8-21(14)3/h4-9H,10H2,1-3H3,(H,19,22,23)
InChIKeyYCWXHUVYNJBSRS-UHFFFAOYSA-N
XLogP1.04
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 2481198) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)c2cccn2C)c1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is YCWXHUVYNJBSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O6S/c1-20(2)28(25,26)11-6-7-13(18)12(9-11)17(24)27-10-15(22)19-16(23)14-5-4-8-21(14)3/h4-9H,10H2,1-3H3,(H,19,22,23).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 427.87 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2481198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).