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

C18H14ClFN4O4S — CID 155422999

IUPAC2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(F)c3Cl)c12
InChIInChI=1S/C18H14ClFN4O4S/c1-27-13-8-11(10-24-7-3-6-21-24)9-14-16(13)18(22-28-14)23-29(25,26)15-5-2-4-12(20)17(15)19/h2-9H,10H2,1H3,(H,22,23)
InChIKeyMKIFEBZVROFWLL-UHFFFAOYSA-N
MW436.85 g/mol
LogP3.67
Rot. Bonds6

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

2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155422999) has the molecular formula C18H14ClFN4O4S and a molecular weight of 436.85 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155422999
Molecular FormulaC18H14ClFN4O4S
Molecular Weight436.85 g/mol
Exact Mass436.04
IUPAC Name2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(F)c3Cl)c12
InChIInChI=1S/C18H14ClFN4O4S/c1-27-13-8-11(10-24-7-3-6-21-24)9-14-16(13)18(22-28-14)23-29(25,26)15-5-2-4-12(20)17(15)19/h2-9H,10H2,1H3,(H,22,23)
InChIKeyMKIFEBZVROFWLL-UHFFFAOYSA-N
XLogP3.67
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155422999) is 2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(F)c3Cl)c12.
What is the InChIKey of 2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is MKIFEBZVROFWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O4S/c1-27-13-8-11(10-24-7-3-6-21-24)9-14-16(13)18(22-28-14)23-29(25,26)15-5-2-4-12(20)17(15)19/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 436.85 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155422999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).