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

C21H22N4O5S — CID 155411304

IUPACN-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCCc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3c(OC)cccc3OC)c12
InChIInChI=1S/C21H22N4O5S/c1-4-15-11-14(13-25-10-6-9-22-25)12-18-19(15)21(23-30-18)24-31(26,27)20-16(28-2)7-5-8-17(20)29-3/h5-12H,4,13H2,1-3H3,(H,23,24)
InChIKeyFRHQKUFELPXAPU-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.45
Rot. Bonds8

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

N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 155411304) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID155411304
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCCc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3c(OC)cccc3OC)c12
InChIInChI=1S/C21H22N4O5S/c1-4-15-11-14(13-25-10-6-9-22-25)12-18-19(15)21(23-30-18)24-31(26,27)20-16(28-2)7-5-8-17(20)29-3/h5-12H,4,13H2,1-3H3,(H,23,24)
InChIKeyFRHQKUFELPXAPU-UHFFFAOYSA-N
XLogP3.45
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 171417583
2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]benzenesulfonamide
CID 166133319
4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 172528057
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]-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 155432575
N-[6-[(4-fluoropyrazol-1-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155433040
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155654736
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
N-[4-cyclopropyloxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,4,6-trimethoxybenzenesulfonamide
CID 155423045

Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 155411304) is N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is CCc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3c(OC)cccc3OC)c12.
What is the InChIKey of N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is FRHQKUFELPXAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-4-15-11-14(13-25-10-6-9-22-25)12-18-19(15)21(23-30-18)24-31(26,27)20-16(28-2)7-5-8-17(20)29-3/h5-12H,4,13H2,1-3H3,(H,23,24).
What are the key properties of N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 155411304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).