N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C33H31F3N2O4S — CID 43902455

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H31F3N2O4S/c1-22-11-17-29(18-12-22)43(41,42)38(28-10-6-8-26(20-28)33(34,35)36)21-30(39)37-27-9-5-7-24(19-27)31(40)23-13-15-25(16-14-23)32(2,3)4/h5-20H,21H2,1-4H3,(H,37,39)
InChIKeyKHLUBAYCGSGOAZ-UHFFFAOYSA-N
MW608.68 g/mol
LogP7.38
Rot. Bonds8

About N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 43902455) has the molecular formula C33H31F3N2O4S and a molecular weight of 608.68 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID43902455
Molecular FormulaC33H31F3N2O4S
Molecular Weight608.68 g/mol
Exact Mass608.20
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H31F3N2O4S/c1-22-11-17-29(18-12-22)43(41,42)38(28-10-6-8-26(20-28)33(34,35)36)21-30(39)37-27-9-5-7-24(19-27)31(40)23-13-15-25(16-14-23)32(2,3)4/h5-20H,21H2,1-4H3,(H,37,39)
InChIKeyKHLUBAYCGSGOAZ-UHFFFAOYSA-N
XLogP7.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
N-(3-fluorophenyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126032178
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 99943082
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1356995
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-pyridin-3-ylacetamide
CID 1000015
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 99938163
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 43901838
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1363486
N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43901818
4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902495
methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 28589910

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 43902455) is N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is KHLUBAYCGSGOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O4S/c1-22-11-17-29(18-12-22)43(41,42)38(28-10-6-8-26(20-28)33(34,35)36)21-30(39)37-27-9-5-7-24(19-27)31(40)23-13-15-25(16-14-23)32(2,3)4/h5-20H,21H2,1-4H3,(H,37,39).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 608.68 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 43902455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).