2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide

C22H21ClFN3O3S — CID 1276550

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C22H21ClFN3O3S/c1-16-5-7-18(8-6-16)31(29,30)27(14-19-20(23)3-2-4-21(19)24)15-22(28)26-13-17-9-11-25-12-10-17/h2-12H,13-15H2,1H3,(H,26,28)
InChIKeyLJBXMWCIIAUXDI-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.69
Rot. Bonds8

About 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide

2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 1276550) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID1276550
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C22H21ClFN3O3S/c1-16-5-7-18(8-6-16)31(29,30)27(14-19-20(23)3-2-4-21(19)24)15-22(28)26-13-17-9-11-25-12-10-17/h2-12H,13-15H2,1H3,(H,26,28)
InChIKeyLJBXMWCIIAUXDI-UHFFFAOYSA-N
XLogP3.69
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 1330837
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 1276547
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-ethylacetamide
CID 4035991
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 126013513
N-[(2,4-dichlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126070095
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 43872007
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126128786
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126013776
N-[(2-chlorophenyl)methyl]-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 1320309
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(naphthalen-1-ylmethyl)acetamide
CID 100792569
2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(naphthalen-1-ylmethyl)acetamide
CID 100793679
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide
CID 100797891

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide (CID 1276550) is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is LJBXMWCIIAUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-16-5-7-18(8-6-16)31(29,30)27(14-19-20(23)3-2-4-21(19)24)15-22(28)26-13-17-9-11-25-12-10-17/h2-12H,13-15H2,1H3,(H,26,28).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 461.95 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 1276550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).