2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide

C26H26ClF3N2O4S — CID 94862649

IUPAC2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26ClF3N2O4S/c1-4-36-21-10-7-19(8-11-21)18(3)31-25(33)16-32(37(34,35)22-12-5-17(2)6-13-22)20-9-14-24(27)23(15-20)26(28,29)30/h5-15,18H,4,16H2,1-3H3,(H,31,33)/t18-/m1/s1
InChIKeyCELKEBQWIMTDPL-GOSISDBHSA-N
MW555.02 g/mol
LogP6.14
Rot. Bonds9

About 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide (PubChem CID 94862649) has the molecular formula C26H26ClF3N2O4S and a molecular weight of 555.02 g/mol. Its IUPAC name is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
PubChem CID94862649
Molecular FormulaC26H26ClF3N2O4S
Molecular Weight555.02 g/mol
Exact Mass554.13
IUPAC Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26ClF3N2O4S/c1-4-36-21-10-7-19(8-11-21)18(3)31-25(33)16-32(37(34,35)22-12-5-17(2)6-13-22)20-9-14-24(27)23(15-20)26(28,29)30/h5-15,18H,4,16H2,1-3H3,(H,31,33)/t18-/m1/s1
InChIKeyCELKEBQWIMTDPL-GOSISDBHSA-N
XLogP6.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.02
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 99955621
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 43902340
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 51344971
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43902133
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344242
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902515
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 94019420
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902412
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631808
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902134
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92683234

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide (CID 94862649) is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide is CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide?
The InChIKey is CELKEBQWIMTDPL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26ClF3N2O4S/c1-4-36-21-10-7-19(8-11-21)18(3)31-25(33)16-32(37(34,35)22-12-5-17(2)6-13-22)20-9-14-24(27)23(15-20)26(28,29)30/h5-15,18H,4,16H2,1-3H3,(H,31,33)/t18-/m1/s1.
What are the key properties of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide?
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide has a molecular weight of 555.02 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 94862649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).