3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide

C15H11ClF3NO4S — CID 57191246

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide
SMILESNC(=O)c1cccc(S(=O)(=O)COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H11ClF3NO4S/c16-12-7-10(15(17,18)19)4-5-13(12)24-8-25(22,23)11-3-1-2-9(6-11)14(20)21/h1-7H,8H2,(H2,20,21)
InChIKeyYMIJVLOKIVSLHF-UHFFFAOYSA-N
MW393.77 g/mol
LogP3.27
Rot. Bonds5

About 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide (PubChem CID 57191246) has the molecular formula C15H11ClF3NO4S and a molecular weight of 393.77 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide
PubChem CID57191246
Molecular FormulaC15H11ClF3NO4S
Molecular Weight393.77 g/mol
Exact Mass393.00
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide
SMILESNC(=O)c1cccc(S(=O)(=O)COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H11ClF3NO4S/c16-12-7-10(15(17,18)19)4-5-13(12)24-8-25(22,23)11-3-1-2-9(6-11)14(20)21/h1-7H,8H2,(H2,20,21)
InChIKeyYMIJVLOKIVSLHF-UHFFFAOYSA-N
XLogP3.27
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
3-[2-[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-2-oxoethyl]benzamide
CID 153170960
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-cyclobutylbenzamide
CID 155153809
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
CID 155154016
amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 70515964
3-[2-chloro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409127
(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 155154049
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
(3-carbamoylphenyl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55641591
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
CID 18285363

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide (CID 57191246) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide is NC(=O)c1cccc(S(=O)(=O)COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide?
The InChIKey is YMIJVLOKIVSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO4S/c16-12-7-10(15(17,18)19)4-5-13(12)24-8-25(22,23)11-3-1-2-9(6-11)14(20)21/h1-7H,8H2,(H2,20,21).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide has a molecular weight of 393.77 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methylsulfonyl]benzamide is sourced from PubChem (CID 57191246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).