2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide

C24H22ClF3N2O6S — CID 58941387

IUPAC2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C24H22ClF3N2O6S/c1-35-20-10-8-15(12-21(20)36-2)37(33,34)30(13-22(29)31)19-9-7-14(25)11-17(19)23(32)16-5-3-4-6-18(16)24(26,27)28/h3-12,23,32H,13H2,1-2H3,(H2,29,31)
InChIKeyVAFNBERWDNBPRB-UHFFFAOYSA-N
MW558.96 g/mol
LogP4.14
Rot. Bonds9

About 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide

2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide (PubChem CID 58941387) has the molecular formula C24H22ClF3N2O6S and a molecular weight of 558.96 g/mol. Its IUPAC name is 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide
PubChem CID58941387
Molecular FormulaC24H22ClF3N2O6S
Molecular Weight558.96 g/mol
Exact Mass558.08
IUPAC Name2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C24H22ClF3N2O6S/c1-35-20-10-8-15(12-21(20)36-2)37(33,34)30(13-22(29)31)19-9-7-14(25)11-17(19)23(32)16-5-3-4-6-18(16)24(26,27)28/h3-12,23,32H,13H2,1-2H3,(H2,29,31)
InChIKeyVAFNBERWDNBPRB-UHFFFAOYSA-N
XLogP4.14
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.96
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide?
The IUPAC name of 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide (CID 58941387) is 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide.
What is the SMILES notation for 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide?
The canonical SMILES for 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2ccccc2C(F)(F)F)cc1OC.
What is the InChIKey of 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide?
The InChIKey is VAFNBERWDNBPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O6S/c1-35-20-10-8-15(12-21(20)36-2)37(33,34)30(13-22(29)31)19-9-7-14(25)11-17(19)23(32)16-5-3-4-6-18(16)24(26,27)28/h3-12,23,32H,13H2,1-2H3,(H2,29,31).
What are the key properties of 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide?
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide has a molecular weight of 558.96 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide is sourced from PubChem (CID 58941387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).