2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide

C27H17F6N3O5S2 — CID 134133803

IUPAC2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4C(F)(F)F)ccc3o2)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H17F6N3O5S2/c28-26(29,30)19-5-1-3-7-23(19)42(37,38)35-17-11-9-16(10-12-17)25-34-21-15-18(13-14-22(21)41-25)36-43(39,40)24-8-4-2-6-20(24)27(31,32)33/h1-15,35-36H
InChIKeyZBFJZBKUCXPCTN-UHFFFAOYSA-N
MW641.57 g/mol
LogP7.13
Rot. Bonds7

About 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide

2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 134133803) has the molecular formula C27H17F6N3O5S2 and a molecular weight of 641.57 g/mol. Its IUPAC name is 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
PubChem CID134133803
Molecular FormulaC27H17F6N3O5S2
Molecular Weight641.57 g/mol
Exact Mass641.05
IUPAC Name2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4C(F)(F)F)ccc3o2)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H17F6N3O5S2/c28-26(29,30)19-5-1-3-7-23(19)42(37,38)35-17-11-9-16(10-12-17)25-34-21-15-18(13-14-22(21)41-25)36-43(39,40)24-8-4-2-6-20(24)27(31,32)33/h1-15,35-36H
InChIKeyZBFJZBKUCXPCTN-UHFFFAOYSA-N
XLogP7.13
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzenesulfonamide
CID 1362301
4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134146721
N-(2-phenyl-1,3-benzoxazol-5-yl)methanesulfonamide
CID 155526717
3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134141423
5-fluoro-2-methoxy-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 164615909
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzenesulfonamide
CID 155560132
N-(1H-indazol-6-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 2445030
2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid
CID 142685055
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479
5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937139
2,2,2-trichloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3515866
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 5088843

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide (CID 134133803) is 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4C(F)(F)F)ccc3o2)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
The InChIKey is ZBFJZBKUCXPCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6N3O5S2/c28-26(29,30)19-5-1-3-7-23(19)42(37,38)35-17-11-9-16(10-12-17)25-34-21-15-18(13-14-22(21)41-25)36-43(39,40)24-8-4-2-6-20(24)27(31,32)33/h1-15,35-36H.
What are the key properties of 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 641.57 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 134133803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).