2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide

C19H21N3O7S — CID 176511328

IUPAC2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(NC3COC3)cc(OC)c12
InChIInChI=1S/C19H21N3O7S/c1-25-13-5-4-6-14(26-2)18(13)30(23,24)22-19-17-15(27-3)7-11(8-16(17)29-21-19)20-12-9-28-10-12/h4-8,12,20H,9-10H2,1-3H3,(H,21,22)
InChIKeyZNWDMCPPKYZTOK-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.47
Rot. Bonds8

About 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide

2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 176511328) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID176511328
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Name2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(NC3COC3)cc(OC)c12
InChIInChI=1S/C19H21N3O7S/c1-25-13-5-4-6-14(26-2)18(13)30(23,24)22-19-17-15(27-3)7-11(8-16(17)29-21-19)20-12-9-28-10-12/h4-8,12,20H,9-10H2,1-3H3,(H,21,22)
InChIKeyZNWDMCPPKYZTOK-UHFFFAOYSA-N
XLogP2.47
TPSA121.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,6-dimethoxy-N-[4-methoxy-6-(2-methoxyphenyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 146288981
2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 169078780
N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 169078748
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
N-[6-[(4-fluoropyrazol-1-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155433040
2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide
CID 170064864
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
N-[6-(azetidin-1-yl)-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 166133355
2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 169079146
N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride
CID 169078957

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 176511328) is 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(NC3COC3)cc(OC)c12.
What is the InChIKey of 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is ZNWDMCPPKYZTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-25-13-5-4-6-14(26-2)18(13)30(23,24)22-19-17-15(27-3)7-11(8-16(17)29-21-19)20-12-9-28-10-12/h4-8,12,20H,9-10H2,1-3H3,(H,21,22).
What are the key properties of 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 435.46 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 176511328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).