2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide

C22H21Cl2N3O3S — CID 1276547

IUPAC2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H21Cl2N3O3S/c1-16-2-5-19(6-3-16)31(29,30)27(14-18-4-7-20(23)21(24)12-18)15-22(28)26-13-17-8-10-25-11-9-17/h2-12H,13-15H2,1H3,(H,26,28)
InChIKeyBKBSSZBFJZNKEB-UHFFFAOYSA-N
MW478.40 g/mol
LogP4.20
Rot. Bonds8

About 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide

2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 1276547) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID1276547
Molecular FormulaC22H21Cl2N3O3S
Molecular Weight478.40 g/mol
Exact Mass477.07
IUPAC Name2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H21Cl2N3O3S/c1-16-2-5-19(6-3-16)31(29,30)27(14-18-4-7-20(23)21(24)12-18)15-22(28)26-13-17-8-10-25-11-9-17/h2-12H,13-15H2,1H3,(H,26,28)
InChIKeyBKBSSZBFJZNKEB-UHFFFAOYSA-N
XLogP4.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-propylacetamide
CID 126063097
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 1276550
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 126010026
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126011388
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-ethoxypropyl)acetamide
CID 126392672
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 126081065
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1266008
N-[(2-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 1320309
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 94861179
4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
CID 126012394
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126009467
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906147

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide (CID 1276547) is 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is BKBSSZBFJZNKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c1-16-2-5-19(6-3-16)31(29,30)27(14-18-4-7-20(23)21(24)12-18)15-22(28)26-13-17-8-10-25-11-9-17/h2-12H,13-15H2,1H3,(H,26,28).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide?
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 478.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 1276547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).