N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid

C33H28F12N4O7S2 — CID 160551280

IUPACN-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid
SMILESCC(C)c1nnc(NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(C(F)(F)F)cc3OCC(F)(F)F)cc2)s1.O=C(O)c1ccc(C(F)(F)F)cc1OCC(F)(F)F
InChIInChI=1S/C23H22F6N4O4S2.C10H6F6O3/c1-13(2)20-31-32-21(38-20)33-39(35,36)16-6-3-14(4-7-16)9-10-30-19(34)17-8-5-15(23(27,28)29)11-18(17)37-12-22(24,25)26;11-9(12,13)4-19-7-3-5(10(14,15)16)1-2-6(7)8(17)18/h3-8,11,13H,9-10,12H2,1-2H3,(H,30,34)(H,32,33);1-3H,4H2,(H,17,18)
InChIKeyQYCIIRGYJJNCEL-UHFFFAOYSA-N
MW884.72 g/mol
LogP8.74
Rot. Bonds13

About N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid

N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid (PubChem CID 160551280) has the molecular formula C33H28F12N4O7S2 and a molecular weight of 884.72 g/mol. Its IUPAC name is N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound NameN-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid
PubChem CID160551280
Molecular FormulaC33H28F12N4O7S2
Molecular Weight884.72 g/mol
Exact Mass884.12
IUPAC NameN-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid
SMILESCC(C)c1nnc(NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(C(F)(F)F)cc3OCC(F)(F)F)cc2)s1.O=C(O)c1ccc(C(F)(F)F)cc1OCC(F)(F)F
InChIInChI=1S/C23H22F6N4O4S2.C10H6F6O3/c1-13(2)20-31-32-21(38-20)33-39(35,36)16-6-3-14(4-7-16)9-10-30-19(34)17-8-5-15(23(27,28)29)11-18(17)37-12-22(24,25)26;11-9(12,13)4-19-7-3-5(10(14,15)16)1-2-6(7)8(17)18/h3-8,11,13H,9-10,12H2,1-2H3,(H,30,34)(H,32,33);1-3H,4H2,(H,17,18)
InChIKeyQYCIIRGYJJNCEL-UHFFFAOYSA-N
XLogP8.74
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.72
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide
CID 162583005
ethane;4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 143433631
4-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 750627
2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 90910101
4-(methylsulfamoyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 27774274
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 69103679
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
2-methyl-5-sulfamoyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 24672657
3-methoxy-N-[2-[5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193850
5-(dimethylsulfamoyl)-2-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 17488969
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-thiazole-5-carboxamide
CID 16944828
2-ethoxy-N-[2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]ethyl]benzamide
CID 131856754

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid (CID 160551280) is N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid is CC(C)c1nnc(NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(C(F)(F)F)cc3OCC(F)(F)F)cc2)s1.O=C(O)c1ccc(C(F)(F)F)cc1OCC(F)(F)F.
What is the InChIKey of N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid?
The InChIKey is QYCIIRGYJJNCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O4S2.C10H6F6O3/c1-13(2)20-31-32-21(38-20)33-39(35,36)16-6-3-14(4-7-16)9-10-30-19(34)17-8-5-15(23(27,28)29)11-18(17)37-12-22(24,25)26;11-9(12,13)4-19-7-3-5(10(14,15)16)1-2-6(7)8(17)18/h3-8,11,13H,9-10,12H2,1-2H3,(H,30,34)(H,32,33);1-3H,4H2,(H,17,18).
What are the key properties of N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid?
N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid has a molecular weight of 884.72 g/mol, XLogP of 8.74, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzamide;2-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 160551280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).