2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide

C23H21Cl2FN2O3S — CID 100791896

IUPAC2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H21Cl2FN2O3S/c1-16-3-10-20(11-4-16)32(30,31)28(14-17-5-12-21(24)22(25)13-17)15-23(29)27(2)19-8-6-18(26)7-9-19/h3-13H,14-15H2,1-2H3
InChIKeyVQLQRZKNYVKETD-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.29
Rot. Bonds7

About 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide

2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide (PubChem CID 100791896) has the molecular formula C23H21Cl2FN2O3S and a molecular weight of 495.40 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide
PubChem CID100791896
Molecular FormulaC23H21Cl2FN2O3S
Molecular Weight495.40 g/mol
Exact Mass494.06
IUPAC Name2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H21Cl2FN2O3S/c1-16-3-10-20(11-4-16)32(30,31)28(14-17-5-12-21(24)22(25)13-17)15-23(29)27(2)19-8-6-18(26)7-9-19/h3-13H,14-15H2,1-2H3
InChIKeyVQLQRZKNYVKETD-UHFFFAOYSA-N
XLogP5.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1018625
N-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-methylacetamide
CID 100792620
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide
CID 100790216
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide
CID 100793562
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 126010026
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2,4,5-trichlorophenyl)acetamide
CID 126068193
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-propylacetamide
CID 126063097
2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132694742
N-(4-fluorophenyl)-N-methyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 100787902
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-methyl-N-phenylacetamide
CID 100793374
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-N-methylacetamide
CID 100794075
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505113

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide (CID 100791896) is 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is VQLQRZKNYVKETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O3S/c1-16-3-10-20(11-4-16)32(30,31)28(14-17-5-12-21(24)22(25)13-17)15-23(29)27(2)19-8-6-18(26)7-9-19/h3-13H,14-15H2,1-2H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide?
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 495.40 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 100791896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).