3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide

C26H33ClF3N3O3S — CID 134538123

IUPAC3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1cc(C)c(C)cc1CNC(=O)c1cc(Cl)c(CN2CCCCC2NC)c(C(F)(F)F)c1
InChIInChI=1S/C26H33ClF3N3O3S/c1-5-37(35,36)23-11-17(3)16(2)10-19(23)14-32-25(34)18-12-21(26(28,29)30)20(22(27)13-18)15-33-9-7-6-8-24(33)31-4/h10-13,24,31H,5-9,14-15H2,1-4H3,(H,32,34)
InChIKeySBFUDLBQDUQBRJ-UHFFFAOYSA-N
MW560.08 g/mol
LogP5.23
Rot. Bonds8

About 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide (PubChem CID 134538123) has the molecular formula C26H33ClF3N3O3S and a molecular weight of 560.08 g/mol. Its IUPAC name is 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
PubChem CID134538123
Molecular FormulaC26H33ClF3N3O3S
Molecular Weight560.08 g/mol
Exact Mass559.19
IUPAC Name3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1cc(C)c(C)cc1CNC(=O)c1cc(Cl)c(CN2CCCCC2NC)c(C(F)(F)F)c1
InChIInChI=1S/C26H33ClF3N3O3S/c1-5-37(35,36)23-11-17(3)16(2)10-19(23)14-32-25(34)18-12-21(26(28,29)30)20(22(27)13-18)15-33-9-7-6-8-24(33)31-4/h10-13,24,31H,5-9,14-15H2,1-4H3,(H,32,34)
InChIKeySBFUDLBQDUQBRJ-UHFFFAOYSA-N
XLogP5.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide (CID 134538123) is 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide is CCS(=O)(=O)c1cc(C)c(C)cc1CNC(=O)c1cc(Cl)c(CN2CCCCC2NC)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is SBFUDLBQDUQBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N3O3S/c1-5-37(35,36)23-11-17(3)16(2)10-19(23)14-32-25(34)18-12-21(26(28,29)30)20(22(27)13-18)15-33-9-7-6-8-24(33)31-4/h10-13,24,31H,5-9,14-15H2,1-4H3,(H,32,34).
What are the key properties of 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 560.08 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134538123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).