N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C20H17F3N4O6S — CID 171417583

IUPACN-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC(F)F)c12
InChIInChI=1S/C20H17F3N4O6S/c1-30-12-5-3-6-13(31-2)18(12)34(28,29)26-19-15-14(33-25-19)9-11(10-27-8-4-7-24-27)16(21)17(15)32-20(22)23/h3-9,20H,10H2,1-2H3,(H,25,26)
InChIKeyYMZSTIOBZKVUMQ-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.63
Rot. Bonds9

About N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 171417583) has the molecular formula C20H17F3N4O6S and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID171417583
Molecular FormulaC20H17F3N4O6S
Molecular Weight498.44 g/mol
Exact Mass498.08
IUPAC NameN-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC(F)F)c12
InChIInChI=1S/C20H17F3N4O6S/c1-30-12-5-3-6-13(31-2)18(12)34(28,29)26-19-15-14(33-25-19)9-11(10-27-8-4-7-24-27)16(21)17(15)32-20(22)23/h3-9,20H,10H2,1-2H3,(H,25,26)
InChIKeyYMZSTIOBZKVUMQ-UHFFFAOYSA-N
XLogP3.63
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

PF-9363
CID 155411202
Kat6-IN-1
CID 155411211
US11492346, Example 128
CID 155411219
US11492346, Example 41
CID 155423034
US11492346, Example 129
CID 155432763
US11492346, Example 16
CID 155432987
US11492346, Example 93
CID 166594434
US11492346, Example 57
CID 155422997
US11492346, Example 63
CID 155422999
US11492346, Example 65
CID 155423000
US11492346, Example 58
CID 155423001
US11492346, Example 86
CID 155423039

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 171417583) is N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC(F)F)c12.
What is the InChIKey of N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is YMZSTIOBZKVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O6S/c1-30-12-5-3-6-13(31-2)18(12)34(28,29)26-19-15-14(33-25-19)9-11(10-27-8-4-7-24-27)16(21)17(15)32-20(22)23/h3-9,20H,10H2,1-2H3,(H,25,26).
What are the key properties of N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 498.44 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 171417583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).