2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C30H34F3N3O3S — CID 43894424

IUPAC2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCC(C)C3)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H34F3N3O3S/c1-21-9-15-28(16-10-21)40(38,39)36(27-8-4-7-25(18-27)30(31,32)33)20-29(37)34-23(3)24-11-13-26(14-12-24)35-17-5-6-22(2)19-35/h4,7-16,18,22-23H,5-6,17,19-20H2,1-3H3,(H,34,37)
InChIKeyRORPSESMIKJUNQ-UHFFFAOYSA-N
MW573.68 g/mol
LogP6.32
Rot. Bonds8

About 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43894424) has the molecular formula C30H34F3N3O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
PubChem CID43894424
Molecular FormulaC30H34F3N3O3S
Molecular Weight573.68 g/mol
Exact Mass573.23
IUPAC Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCC(C)C3)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H34F3N3O3S/c1-21-9-15-28(16-10-21)40(38,39)36(27-8-4-7-25(18-27)30(31,32)33)20-29(37)34-23(3)24-11-13-26(14-12-24)35-17-5-6-22(2)19-35/h4,7-16,18,22-23H,5-6,17,19-20H2,1-3H3,(H,34,37)
InChIKeyRORPSESMIKJUNQ-UHFFFAOYSA-N
XLogP6.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 99938163
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43893688
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893975
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188122
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509758
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894123
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43896720
N-[(2S)-3-methylbutan-2-yl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 100562884
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43892799
2-[benzenesulfonyl(methyl)amino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 133224819
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304561

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43894424) is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCC(C)C3)cc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The InChIKey is RORPSESMIKJUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O3S/c1-21-9-15-28(16-10-21)40(38,39)36(27-8-4-7-25(18-27)30(31,32)33)20-29(37)34-23(3)24-11-13-26(14-12-24)35-17-5-6-22(2)19-35/h4,7-16,18,22-23H,5-6,17,19-20H2,1-3H3,(H,34,37).
What are the key properties of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 573.68 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43894424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).