5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide

C25H22BrF3N4O4S — CID 83274862

IUPAC5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H22BrF3N4O4S/c1-15(2)37-24-30-23(16-4-6-17(7-5-16)25(27,28)29)33(31-24)20-11-9-19(10-12-20)32-38(34,35)22-14-18(26)8-13-21(22)36-3/h4-15,32H,1-3H3
InChIKeyXCKGPEHRQOIANI-UHFFFAOYSA-N
MW611.44 g/mol
LogP6.31
Rot. Bonds8

About 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide

5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide (PubChem CID 83274862) has the molecular formula C25H22BrF3N4O4S and a molecular weight of 611.44 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide
PubChem CID83274862
Molecular FormulaC25H22BrF3N4O4S
Molecular Weight611.44 g/mol
Exact Mass610.05
IUPAC Name5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H22BrF3N4O4S/c1-15(2)37-24-30-23(16-4-6-17(7-5-16)25(27,28)29)33(31-24)20-11-9-19(10-12-20)32-38(34,35)22-14-18(26)8-13-21(22)36-3/h4-15,32H,1-3H3
InChIKeyXCKGPEHRQOIANI-UHFFFAOYSA-N
XLogP6.31
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.44
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970310
2,5-dimethoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7342398
4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide
CID 3674172
5-bromo-2-methoxy-N-[4-(thiadiazol-4-yl)phenyl]benzenesulfonamide
CID 3768639
5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxybenzenesulfonamide
CID 3712259
N-[4-[(5-bromo-2-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965710
2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2538540
5-bromo-N-(3,5-difluorophenyl)-2-methoxybenzenesulfonamide
CID 35940097
5-bromo-2-methoxy-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26983087
N-[3-[(4-bromophenyl)sulfamoyl]-4-methoxyphenyl]-1-methyl-2-(trifluoromethyl)imidazole-4-carboxamide
CID 156859929
2,5-dimethoxy-N-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzenesulfonamide
CID 56684295
5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 89493822

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide (CID 83274862) is 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is XCKGPEHRQOIANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N4O4S/c1-15(2)37-24-30-23(16-4-6-17(7-5-16)25(27,28)29)33(31-24)20-11-9-19(10-12-20)32-38(34,35)22-14-18(26)8-13-21(22)36-3/h4-15,32H,1-3H3.
What are the key properties of 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide?
5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 611.44 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 83274862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).