N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C28H31F3N2O3S — CID 99938163

IUPACN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H31F3N2O3S/c1-19-9-15-25(16-10-19)37(35,36)33(24-8-6-7-23(17-24)28(29,30)31)18-26(34)32-20(2)21-11-13-22(14-12-21)27(3,4)5/h6-17,20H,18H2,1-5H3,(H,32,34)/t20-/m0/s1
InChIKeyIBRXNHLWCDTCSQ-FQEVSTJZSA-N
MW532.63 g/mol
LogP6.38
Rot. Bonds7

About N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 99938163) has the molecular formula C28H31F3N2O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID99938163
Molecular FormulaC28H31F3N2O3S
Molecular Weight532.63 g/mol
Exact Mass532.20
IUPAC NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H31F3N2O3S/c1-19-9-15-25(16-10-19)37(35,36)33(24-8-6-7-23(17-24)28(29,30)31)18-26(34)32-20(2)21-11-13-22(14-12-21)27(3,4)5/h6-17,20H,18H2,1-5H3,(H,32,34)/t20-/m0/s1
InChIKeyIBRXNHLWCDTCSQ-FQEVSTJZSA-N
XLogP6.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188122
N-[(2S)-3-methylbutan-2-yl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 100562884
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304561
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894424
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43901799
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide
CID 98053757
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43900412
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43902455
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 30396613
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92672006
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92684237

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 99938163) is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is IBRXNHLWCDTCSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31F3N2O3S/c1-19-9-15-25(16-10-19)37(35,36)33(24-8-6-7-23(17-24)28(29,30)31)18-26(34)32-20(2)21-11-13-22(14-12-21)27(3,4)5/h6-17,20H,18H2,1-5H3,(H,32,34)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 532.63 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 99938163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).