4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide

C25H22Cl2F3N3O3S — CID 169172477

IUPAC4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C25H22Cl2F3N3O3S/c26-16-17-1-3-18(4-2-17)24(34)31-21-5-7-23(8-6-21)37(35,36)33-11-9-32(10-12-33)22-14-19(25(28,29)30)13-20(27)15-22/h1-8,13-15H,9-12,16H2,(H,31,34)
InChIKeyDDCJRQGBWBMNTH-UHFFFAOYSA-N
MW572.44 g/mol
LogP5.86
Rot. Bonds6

About 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide

4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide (PubChem CID 169172477) has the molecular formula C25H22Cl2F3N3O3S and a molecular weight of 572.44 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
PubChem CID169172477
Molecular FormulaC25H22Cl2F3N3O3S
Molecular Weight572.44 g/mol
Exact Mass571.07
IUPAC Name4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C25H22Cl2F3N3O3S/c26-16-17-1-3-18(4-2-17)24(34)31-21-5-7-23(8-6-21)37(35,36)33-11-9-32(10-12-33)22-14-19(25(28,29)30)13-20(27)15-22/h1-8,13-15H,9-12,16H2,(H,31,34)
InChIKeyDDCJRQGBWBMNTH-UHFFFAOYSA-N
XLogP5.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 169172264
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-piperazin-1-ylbenzamide
CID 169172461
5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide
CID 169172410
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530
3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172276
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43924057
4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline
CID 21314935
tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
CID 169172338
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 43924856
2-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 172720889

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide (CID 169172477) is 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide?
The InChIKey is DDCJRQGBWBMNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N3O3S/c26-16-17-1-3-18(4-2-17)24(34)31-21-5-7-23(8-6-21)37(35,36)33-11-9-32(10-12-33)22-14-19(25(28,29)30)13-20(27)15-22/h1-8,13-15H,9-12,16H2,(H,31,34).
What are the key properties of 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide?
4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide has a molecular weight of 572.44 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 169172477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).