2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C24H22ClF3N2O4S — CID 100563252

IUPAC2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C24H22ClF3N2O4S/c1-16-6-9-20(10-7-16)35(32,33)30(19-8-11-22(34-2)21(25)13-19)15-23(31)29-14-17-4-3-5-18(12-17)24(26,27)28/h3-13H,14-15H2,1-2H3,(H,29,31)
InChIKeyTYYNAQMXPAPKSC-UHFFFAOYSA-N
MW526.96 g/mol
LogP5.19
Rot. Bonds8

About 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 100563252) has the molecular formula C24H22ClF3N2O4S and a molecular weight of 526.96 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID100563252
Molecular FormulaC24H22ClF3N2O4S
Molecular Weight526.96 g/mol
Exact Mass526.09
IUPAC Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C24H22ClF3N2O4S/c1-16-6-9-20(10-7-16)35(32,33)30(19-8-11-22(34-2)21(25)13-19)15-23(31)29-14-17-4-3-5-18(12-17)24(26,27)28/h3-13H,14-15H2,1-2H3,(H,29,31)
InChIKeyTYYNAQMXPAPKSC-UHFFFAOYSA-N
XLogP5.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100676875
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30307425
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]acetamide
CID 1336185
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 51344682
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100764195
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1363486
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 43895020
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 30306829
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 43895056
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide
CID 1129943
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 126123779

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 100563252) is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is COc1ccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is TYYNAQMXPAPKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4S/c1-16-6-9-20(10-7-16)35(32,33)30(19-8-11-22(34-2)21(25)13-19)15-23(31)29-14-17-4-3-5-18(12-17)24(26,27)28/h3-13H,14-15H2,1-2H3,(H,29,31).
What are the key properties of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 526.96 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 100563252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).