N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

C26H25ClF3N3O3S — CID 43924057

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)CC2)cc1
InChIInChI=1S/C26H25ClF3N3O3S/c1-18-2-9-22(10-3-18)37(35,36)33-14-12-32(13-15-33)17-19-4-6-20(7-5-19)25(34)31-24-16-21(26(28,29)30)8-11-23(24)27/h2-11,16H,12-15,17H2,1H3,(H,31,34)
InChIKeyDSXKWKWBYBOQQT-UHFFFAOYSA-N
MW552.02 g/mol
LogP5.43
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (PubChem CID 43924057) has the molecular formula C26H25ClF3N3O3S and a molecular weight of 552.02 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
PubChem CID43924057
Molecular FormulaC26H25ClF3N3O3S
Molecular Weight552.02 g/mol
Exact Mass551.13
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)CC2)cc1
InChIInChI=1S/C26H25ClF3N3O3S/c1-18-2-9-22(10-3-18)37(35,36)33-14-12-32(13-15-33)17-19-4-6-20(7-5-19)25(34)31-24-16-21(26(28,29)30)8-11-23(24)27/h2-11,16H,12-15,17H2,1H3,(H,31,34)
InChIKeyDSXKWKWBYBOQQT-UHFFFAOYSA-N
XLogP5.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.02
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43923865
N-(3,4-difluorophenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 38095674
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2-propan-2-ylphenyl)benzamide
CID 43923946
N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43926137
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019
methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43924419
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 17459639
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 20933692
methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 38105840
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43924034
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 43918537

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (CID 43924057) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)CC2)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The InChIKey is DSXKWKWBYBOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O3S/c1-18-2-9-22(10-3-18)37(35,36)33-14-12-32(13-15-33)17-19-4-6-20(7-5-19)25(34)31-24-16-21(26(28,29)30)8-11-23(24)27/h2-11,16H,12-15,17H2,1H3,(H,31,34).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide has a molecular weight of 552.02 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 43924057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).