N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide

C23H27ClF3N3O3S — CID 134548727

IUPACN-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
SMILESCCS(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C23H27ClF3N3O3S/c1-3-34(32)21-7-6-19(24)12-18(21)14-28-22(31)16-4-5-17(20(13-16)33-23(25,26)27)15-30-10-8-29(2)9-11-30/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,28,31)
InChIKeyWDDUIQRJZVLFDU-UHFFFAOYSA-N
MW518.00 g/mol
LogP4.04
Rot. Bonds8

About N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide

N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 134548727) has the molecular formula C23H27ClF3N3O3S and a molecular weight of 518.00 g/mol. Its IUPAC name is N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
PubChem CID134548727
Molecular FormulaC23H27ClF3N3O3S
Molecular Weight518.00 g/mol
Exact Mass517.14
IUPAC NameN-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
SMILESCCS(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C23H27ClF3N3O3S/c1-3-34(32)21-7-6-19(24)12-18(21)14-28-22(31)16-4-5-17(20(13-16)33-23(25,26)27)15-30-10-8-29(2)9-11-30/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,28,31)
InChIKeyWDDUIQRJZVLFDU-UHFFFAOYSA-N
XLogP4.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[[(3S)-3-iodopiperidin-1-yl]methyl]-5-(trifluoromethoxy)benzamide
CID 134548534
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide
CID 134548359
methyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfinylphenyl)methylcarbamoyl]-2-fluorophenyl]methyl]pyrrolidin-3-yl]carbamate
CID 134548406
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide
CID 134548589
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 134548740
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134548660
1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 171622066
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 134548555
3-amino-N-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 82167851
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 112838213
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134548597
methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate
CID 158840831

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide (CID 134548727) is N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide is CCS(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C)CC2)c(OC(F)(F)F)c1.
What is the InChIKey of N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is WDDUIQRJZVLFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O3S/c1-3-34(32)21-7-6-19(24)12-18(21)14-28-22(31)16-4-5-17(20(13-16)33-23(25,26)27)15-30-10-8-29(2)9-11-30/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,28,31).
What are the key properties of N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide?
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 518.00 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134548727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).