N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide

C21H17ClN6O4S — CID 54212848

IUPACN-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide
SMILESCN(c1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ncc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN6O4S/c1-27(15-4-7-18-19(10-15)32-13-31-18)20-17(11-24-21(25-20)28-9-8-23-12-28)26-33(29,30)16-5-2-14(22)3-6-16/h2-12,26H,13H2,1H3
InChIKeyPXDGPXHYXOLECA-UHFFFAOYSA-N
MW484.93 g/mol
LogP3.61
Rot. Bonds6

About N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide

N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide (PubChem CID 54212848) has the molecular formula C21H17ClN6O4S and a molecular weight of 484.93 g/mol. Its IUPAC name is N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide
PubChem CID54212848
Molecular FormulaC21H17ClN6O4S
Molecular Weight484.93 g/mol
Exact Mass484.07
IUPAC NameN-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide
SMILESCN(c1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ncc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN6O4S/c1-27(15-4-7-18-19(10-15)32-13-31-18)20-17(11-24-21(25-20)28-9-8-23-12-28)26-33(29,30)16-5-2-14(22)3-6-16/h2-12,26H,13H2,1H3
InChIKeyPXDGPXHYXOLECA-UHFFFAOYSA-N
XLogP3.61
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.93
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide (CID 54212848) is N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide is CN(c1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ncc1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide?
The InChIKey is PXDGPXHYXOLECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O4S/c1-27(15-4-7-18-19(10-15)32-13-31-18)20-17(11-24-21(25-20)28-9-8-23-12-28)26-33(29,30)16-5-2-14(22)3-6-16/h2-12,26H,13H2,1H3.
What are the key properties of N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide?
N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide has a molecular weight of 484.93 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,3-benzodioxol-5-yl(methyl)amino]-2-imidazol-1-ylpyrimidin-5-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 54212848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).