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

C29H31ClF3N3O3S — CID 43893208

IUPAC2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCC1CCN(c2ccc(C(C)NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C29H31ClF3N3O3S/c1-20-14-16-35(17-15-20)23-10-8-22(9-11-23)21(2)34-28(37)19-36(40(38,39)25-6-4-3-5-7-25)24-12-13-27(30)26(18-24)29(31,32)33/h3-13,18,20-21H,14-17,19H2,1-2H3,(H,34,37)
InChIKeyBQBKOZZFICLLKR-UHFFFAOYSA-N
MW594.10 g/mol
LogP6.67
Rot. Bonds8

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

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43893208) has the molecular formula C29H31ClF3N3O3S and a molecular weight of 594.10 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
PubChem CID43893208
Molecular FormulaC29H31ClF3N3O3S
Molecular Weight594.10 g/mol
Exact Mass593.17
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCC1CCN(c2ccc(C(C)NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C29H31ClF3N3O3S/c1-20-14-16-35(17-15-20)23-10-8-22(9-11-23)21(2)34-28(37)19-36(40(38,39)25-6-4-3-5-7-25)24-12-13-27(30)26(18-24)29(31,32)33/h3-13,18,20-21H,14-17,19H2,1-2H3,(H,34,37)
InChIKeyBQBKOZZFICLLKR-UHFFFAOYSA-N
XLogP6.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.10
LogP ≤ 56.67
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-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902134
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43902133
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897891
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43899258
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894049
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509438
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(2S)-pentan-2-yl]acetamide
CID 2206325
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217444
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902138
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897652
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43893229
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide
CID 43893209

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43893208) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is CC1CCN(c2ccc(C(C)NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The InChIKey is BQBKOZZFICLLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N3O3S/c1-20-14-16-35(17-15-20)23-10-8-22(9-11-23)21(2)34-28(37)19-36(40(38,39)25-6-4-3-5-7-25)24-12-13-27(30)26(18-24)29(31,32)33/h3-13,18,20-21H,14-17,19H2,1-2H3,(H,34,37).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 594.10 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43893208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).