2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C28H29F3N2O3S — CID 133188122

IUPAC2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc3c(c2)CCCC3)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H29F3N2O3S/c1-19-10-14-26(15-11-19)37(35,36)33(25-9-5-8-24(17-25)28(29,30)31)18-27(34)32-20(2)22-13-12-21-6-3-4-7-23(21)16-22/h5,8-17,20H,3-4,6-7,18H2,1-2H3,(H,32,34)
InChIKeyISGVOUDZULEUMD-UHFFFAOYSA-N
MW530.61 g/mol
LogP5.97
Rot. Bonds7

About 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 133188122) has the molecular formula C28H29F3N2O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID133188122
Molecular FormulaC28H29F3N2O3S
Molecular Weight530.61 g/mol
Exact Mass530.19
IUPAC Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc3c(c2)CCCC3)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H29F3N2O3S/c1-19-10-14-26(15-11-19)37(35,36)33(25-9-5-8-24(17-25)28(29,30)31)18-27(34)32-20(2)22-13-12-21-6-3-4-7-23(21)16-22/h5,8-17,20H,3-4,6-7,18H2,1-2H3,(H,32,34)
InChIKeyISGVOUDZULEUMD-UHFFFAOYSA-N
XLogP5.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125063550
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 99938163
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 125084381
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
CID 133191120
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 125079504
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 125081428
N-[(2S)-3-methylbutan-2-yl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 100562884
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125064026
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188189
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894424
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133188780
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125078045

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 133188122) is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc3c(c2)CCCC3)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is ISGVOUDZULEUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O3S/c1-19-10-14-26(15-11-19)37(35,36)33(25-9-5-8-24(17-25)28(29,30)31)18-27(34)32-20(2)22-13-12-21-6-3-4-7-23(21)16-22/h5,8-17,20H,3-4,6-7,18H2,1-2H3,(H,32,34).
What are the key properties of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 530.61 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 133188122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).