N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide

C20H26N4O4S — CID 155744828

IUPACN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)C3CC(C)CC(C)C3)c12
InChIInChI=1S/C20H26N4O4S/c1-13-7-14(2)9-16(8-13)29(25,26)23-20-19-17(27-3)10-15(11-18(19)28-22-20)12-24-6-4-5-21-24/h4-6,10-11,13-14,16H,7-9,12H2,1-3H3,(H,22,23)
InChIKeyROEMNSHNFHYXAL-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.65
Rot. Bonds6

About N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide (PubChem CID 155744828) 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]-3,5-dimethylcyclohexane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide
PubChem CID155744828
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)C3CC(C)CC(C)C3)c12
InChIInChI=1S/C20H26N4O4S/c1-13-7-14(2)9-16(8-13)29(25,26)23-20-19-17(27-3)10-15(11-18(19)28-22-20)12-24-6-4-5-21-24/h4-6,10-11,13-14,16H,7-9,12H2,1-3H3,(H,22,23)
InChIKeyROEMNSHNFHYXAL-UHFFFAOYSA-N
XLogP3.65
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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]-2-phenylcyclopropane-1-sulfonamide
CID 167189181
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide
CID 155428706
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-(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
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 172528057
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-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
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide
CID 155428812
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 N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide?
The IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide (CID 155744828) is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide.
What is the SMILES notation for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide?
The canonical SMILES for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)C3CC(C)CC(C)C3)c12.
What is the InChIKey of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide?
The InChIKey is ROEMNSHNFHYXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-13-7-14(2)9-16(8-13)29(25,26)23-20-19-17(27-3)10-15(11-18(19)28-22-20)12-24-6-4-5-21-24/h4-6,10-11,13-14,16H,7-9,12H2,1-3H3,(H,22,23).
What are the key properties of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide?
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide has a molecular weight of 418.52 g/mol, XLogP of 3.65, 6 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]-3,5-dimethylcyclohexane-1-sulfonamide is sourced from PubChem (CID 155744828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).