4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C19H16F2N4O4S — CID 155423100

IUPAC4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3ccc(C(F)F)cc3)c12
InChIInChI=1S/C19H16F2N4O4S/c1-28-15-9-12(11-25-8-2-7-22-25)10-16-17(15)19(23-29-16)24-30(26,27)14-5-3-13(4-6-14)18(20)21/h2-10,18H,11H2,1H3,(H,23,24)
InChIKeyVYZMXVJODYKTKC-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.82
Rot. Bonds7

About 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155423100) has the molecular formula C19H16F2N4O4S and a molecular weight of 434.42 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155423100
Molecular FormulaC19H16F2N4O4S
Molecular Weight434.42 g/mol
Exact Mass434.09
IUPAC Name4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3ccc(C(F)F)cc3)c12
InChIInChI=1S/C19H16F2N4O4S/c1-28-15-9-12(11-25-8-2-7-22-25)10-16-17(15)19(23-29-16)24-30(26,27)14-5-3-13(4-6-14)18(20)21/h2-10,18H,11H2,1H3,(H,23,24)
InChIKeyVYZMXVJODYKTKC-UHFFFAOYSA-N
XLogP3.82
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-methylbenzenesulfonamide
CID 155423001
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155654736
5-[[1-(difluoromethyl)cyclopropyl]-methylamino]-2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 172527992
4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 172528057
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 155432575
N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 167300960
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide
CID 172528014
3-[[cyclohexyl(methyl)sulfamoyl]amino]-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazole
CID 155428656
1-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfonamide
CID 155428633

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155423100) is 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3ccc(C(F)F)cc3)c12.
What is the InChIKey of 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is VYZMXVJODYKTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4S/c1-28-15-9-12(11-25-8-2-7-22-25)10-16-17(15)19(23-29-16)24-30(26,27)14-5-3-13(4-6-14)18(20)21/h2-10,18H,11H2,1H3,(H,23,24).
What are the key properties of 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 434.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155423100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).