N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C20H19N3O8S — CID 155654713

IUPACN-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(C(O)c3ccon3)cc(OC)c12
InChIInChI=1S/C20H19N3O8S/c1-27-13-5-4-6-14(28-2)19(13)32(25,26)23-20-17-15(29-3)9-11(10-16(17)31-22-20)18(24)12-7-8-30-21-12/h4-10,18,24H,1-3H3,(H,22,23)
InChIKeyWSXRTFIPDCLNPZ-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.72
Rot. Bonds8

About N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 155654713) has the molecular formula C20H19N3O8S and a molecular weight of 461.45 g/mol. Its IUPAC name is N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID155654713
Molecular FormulaC20H19N3O8S
Molecular Weight461.45 g/mol
Exact Mass461.09
IUPAC NameN-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(C(O)c3ccon3)cc(OC)c12
InChIInChI=1S/C20H19N3O8S/c1-27-13-5-4-6-14(28-2)19(13)32(25,26)23-20-17-15(29-3)9-11(10-16(17)31-22-20)18(24)12-7-8-30-21-12/h4-10,18,24H,1-3H3,(H,22,23)
InChIKeyWSXRTFIPDCLNPZ-UHFFFAOYSA-N
XLogP2.72
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 155654713) is N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(C(O)c3ccon3)cc(OC)c12.
What is the InChIKey of N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is WSXRTFIPDCLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O8S/c1-27-13-5-4-6-14(28-2)19(13)32(25,26)23-20-17-15(29-3)9-11(10-16(17)31-22-20)18(24)12-7-8-30-21-12/h4-10,18,24H,1-3H3,(H,22,23).
What are the key properties of N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 461.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[hydroxy(1,2-oxazol-3-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 155654713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).