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

C20H26N4O4S — CID 155428706

IUPACN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCC(C)C3)c12
InChIInChI=1S/C20H26N4O4S/c1-14-5-3-6-15(9-14)13-29(25,26)23-20-19-17(27-2)10-16(11-18(19)28-22-20)12-24-8-4-7-21-24/h4,7-8,10-11,14-15H,3,5-6,9,12-13H2,1-2H3,(H,22,23)
InChIKeyVRPFZQSBRCRDBX-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.65
Rot. Bonds7

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

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide (PubChem CID 155428706) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide
PubChem CID155428706
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCC(C)C3)c12
InChIInChI=1S/C20H26N4O4S/c1-14-5-3-6-15(9-14)13-29(25,26)23-20-19-17(27-2)10-16(11-18(19)28-22-20)12-24-8-4-7-21-24/h4,7-8,10-11,14-15H,3,5-6,9,12-13H2,1-2H3,(H,22,23)
InChIKeyVRPFZQSBRCRDBX-UHFFFAOYSA-N
XLogP3.65
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-4-yl)methanesulfonamide
CID 155414272
1-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfonamide
CID 155428633
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide
CID 155428812
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide
CID 155744828
3-[[cyclohexyl(methyl)sulfamoyl]amino]-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazole
CID 155428656
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(6-oxaspiro[3.4]octan-7-yl)methanesulfonamide
CID 155428658
1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide
CID 155744867
4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride
CID 167579957
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide
CID 167189181
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
N-[4-cyclopropyloxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,4,6-trimethoxybenzenesulfonamide
CID 155423045
4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 172528057

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide?
The IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide (CID 155428706) is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide.
What is the SMILES notation for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide?
The canonical SMILES for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCC(C)C3)c12.
What is the InChIKey of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide?
The InChIKey is VRPFZQSBRCRDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-14-5-3-6-15(9-14)13-29(25,26)23-20-19-17(27-2)10-16(11-18(19)28-22-20)12-24-8-4-7-21-24/h4,7-8,10-11,14-15H,3,5-6,9,12-13H2,1-2H3,(H,22,23).
What are the key properties of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide?
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide is sourced from PubChem (CID 155428706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).