N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide

C22H23ClN4O5S — CID 17477970

IUPACN-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
SMILESCN(CC(=O)NC(c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23ClN4O5S/c1-26-10-9-24-22(26)21(15-3-5-16(23)6-4-15)25-20(28)14-27(2)33(29,30)17-7-8-18-19(13-17)32-12-11-31-18/h3-10,13,21H,11-12,14H2,1-2H3,(H,25,28)
InChIKeyAFWNVEOVGNIXCY-UHFFFAOYSA-N
MW490.97 g/mol
LogP2.37
Rot. Bonds7

About N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide

N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide (PubChem CID 17477970) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
PubChem CID17477970
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC NameN-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
SMILESCN(CC(=O)NC(c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23ClN4O5S/c1-26-10-9-24-22(26)21(15-3-5-16(23)6-4-15)25-20(28)14-27(2)33(29,30)17-7-8-18-19(13-17)32-12-11-31-18/h3-10,13,21H,11-12,14H2,1-2H3,(H,25,28)
InChIKeyAFWNVEOVGNIXCY-UHFFFAOYSA-N
XLogP2.37
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 38079477
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 24683564
2-(3-chloro-N-methylsulfonylanilino)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25357774
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 18102280
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 34061466
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-chloro-N-[(1-methylimidazol-2-yl)-phenylmethyl]-5-[methyl(phenyl)sulfamoyl]benzamide
CID 42921397
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 46651069
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 25357824
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide
CID 24541093

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide?
The IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide (CID 17477970) is N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide is CN(CC(=O)NC(c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide?
The InChIKey is AFWNVEOVGNIXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c1-26-10-9-24-22(26)21(15-3-5-16(23)6-4-15)25-20(28)14-27(2)33(29,30)17-7-8-18-19(13-17)32-12-11-31-18/h3-10,13,21H,11-12,14H2,1-2H3,(H,25,28).
What are the key properties of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide?
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide has a molecular weight of 490.97 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide is sourced from PubChem (CID 17477970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).