2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

C29H31ClF3N3O3S — CID 46767575

IUPAC2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H31ClF3N3O3S/c1-21-5-12-25(13-6-21)40(38,39)36(24-11-14-27(30)26(17-24)29(31,32)33)20-28(37)34-18-22-7-9-23(10-8-22)19-35-15-3-2-4-16-35/h5-14,17H,2-4,15-16,18-20H2,1H3,(H,34,37)
InChIKeyHVQZARDBYFXEPV-UHFFFAOYSA-N
MW594.10 g/mol
LogP6.16
Rot. Bonds9

About 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767575) has the molecular formula C29H31ClF3N3O3S and a molecular weight of 594.10 g/mol. Its IUPAC name is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767575
Molecular FormulaC29H31ClF3N3O3S
Molecular Weight594.10 g/mol
Exact Mass593.17
IUPAC Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H31ClF3N3O3S/c1-21-5-12-25(13-6-21)40(38,39)36(24-11-14-27(30)26(17-24)29(31,32)33)20-28(37)34-18-22-7-9-23(10-8-22)19-35-15-3-2-4-16-35/h5-14,17H,2-4,15-16,18-20H2,1H3,(H,34,37)
InChIKeyHVQZARDBYFXEPV-UHFFFAOYSA-N
XLogP6.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.10
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767550
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767051
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126276142
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 43895056
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767630
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43895058
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767547
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767062
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767049
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 126031781
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767534
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 99943384

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767575) is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is HVQZARDBYFXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N3O3S/c1-21-5-12-25(13-6-21)40(38,39)36(24-11-14-27(30)26(17-24)29(31,32)33)20-28(37)34-18-22-7-9-23(10-8-22)19-35-15-3-2-4-16-35/h5-14,17H,2-4,15-16,18-20H2,1H3,(H,34,37).
What are the key properties of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 594.10 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).