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

C24H24N4O6S — CID 167300960

IUPAC4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCCC#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c(OC)c1
InChIInChI=1S/C24H24N4O6S/c1-5-6-8-16-11-20(32-3)23(21(12-16)33-4)35(29,30)27-24-22-18(31-2)13-17(14-19(22)34-26-24)15-28-10-7-9-25-28/h7,9-14H,5,15H2,1-4H3,(H,26,27)
InChIKeyMURYUCPXOICBHP-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.66
Rot. Bonds8

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

4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 167300960) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID167300960
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCCC#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c(OC)c1
InChIInChI=1S/C24H24N4O6S/c1-5-6-8-16-11-20(32-3)23(21(12-16)33-4)35(29,30)27-24-22-18(31-2)13-17(14-19(22)34-26-24)15-28-10-7-9-25-28/h7,9-14H,5,15H2,1-4H3,(H,26,27)
InChIKeyMURYUCPXOICBHP-UHFFFAOYSA-N
XLogP3.66
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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]benzenesulfonamide
CID 155411211
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
N-[4-cyclopropyloxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,4,6-trimethoxybenzenesulfonamide
CID 155423045
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 155432575
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155654736
4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155423100
2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide
CID 176551065
2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-methylbenzenesulfonamide
CID 155423001
4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide
CID 176665059
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide
CID 172528014

Frequently Asked Questions

What is the IUPAC name of 4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 167300960) is 4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is CCC#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c(OC)c1.
What is the InChIKey of 4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is MURYUCPXOICBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-5-6-8-16-11-20(32-3)23(21(12-16)33-4)35(29,30)27-24-22-18(31-2)13-17(14-19(22)34-26-24)15-28-10-7-9-25-28/h7,9-14H,5,15H2,1-4H3,(H,26,27).
What are the key properties of 4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 496.55 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 167300960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).