2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide

C21H16ClF3N2O6S — CID 121369794

IUPAC2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2Oc2ccc(CO)cc2Cl)c1
InChIInChI=1S/C21H16ClF3N2O6S/c22-17-8-12(11-28)4-7-18(17)32-19-10-14(33-21(23,24)25)5-6-16(19)20(29)27-13-2-1-3-15(9-13)34(26,30)31/h1-10,28H,11H2,(H,27,29)(H2,26,30,31)
InChIKeyWZTRMOKZRMKRBP-UHFFFAOYSA-N
MW516.88 g/mol
LogP4.42
Rot. Bonds7

About 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide

2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide (PubChem CID 121369794) has the molecular formula C21H16ClF3N2O6S and a molecular weight of 516.88 g/mol. Its IUPAC name is 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide
PubChem CID121369794
Molecular FormulaC21H16ClF3N2O6S
Molecular Weight516.88 g/mol
Exact Mass516.04
IUPAC Name2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2Oc2ccc(CO)cc2Cl)c1
InChIInChI=1S/C21H16ClF3N2O6S/c22-17-8-12(11-28)4-7-18(17)32-19-10-14(33-21(23,24)25)5-6-16(19)20(29)27-13-2-1-3-15(9-13)34(26,30)31/h1-10,28H,11H2,(H,27,29)(H2,26,30,31)
InChIKeyWZTRMOKZRMKRBP-UHFFFAOYSA-N
XLogP4.42
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.88
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide
CID 90466907
1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 38218632
2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
CID 90467902
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
2-amino-3-chloro-N-(3-sulfamoylphenyl)benzamide
CID 115539982
4-tert-butyl-2-[(2,6-dimethyl-4-pyridinyl)oxy]-N-(3-sulfamoylphenyl)benzamide
CID 58988094
2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide
CID 121369825
4-(chloromethyl)-N-(3-sulfamoylphenyl)benzamide
CID 61251224
2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
CID 70985116
2,5-dihydroxy-N-(3-sulfamoylphenyl)benzamide
CID 107722283
4-(aminomethyl)-N-(3-sulfamoylphenyl)benzamide
CID 29030560
2-fluoro-N-(3-sulfamoylphenyl)-3,4-bis(trifluoromethyl)benzamide
CID 174965903

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide (CID 121369794) is 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide is NS(=O)(=O)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2Oc2ccc(CO)cc2Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is WZTRMOKZRMKRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O6S/c22-17-8-12(11-28)4-7-18(17)32-19-10-14(33-21(23,24)25)5-6-16(19)20(29)27-13-2-1-3-15(9-13)34(26,30)31/h1-10,28H,11H2,(H,27,29)(H2,26,30,31).
What are the key properties of 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide?
2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 516.88 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 121369794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).