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

C20H19N3O7S — CID 155423004

IUPAC2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cc3cnoc3)cc(OC)c12
InChIInChI=1S/C20H19N3O7S/c1-26-14-5-4-6-15(27-2)19(14)31(24,25)23-20-18-16(28-3)8-12(9-17(18)30-22-20)7-13-10-21-29-11-13/h4-6,8-11H,7H2,1-3H3,(H,22,23)
InChIKeySEGREPVXBUSADM-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.23
Rot. Bonds8

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

2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155423004) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155423004
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Name2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cc3cnoc3)cc(OC)c12
InChIInChI=1S/C20H19N3O7S/c1-26-14-5-4-6-15(27-2)19(14)31(24,25)23-20-18-16(28-3)8-12(9-17(18)30-22-20)7-13-10-21-29-11-13/h4-6,8-11H,7H2,1-3H3,(H,22,23)
InChIKeySEGREPVXBUSADM-UHFFFAOYSA-N
XLogP3.23
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155423004) is 2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cc3cnoc3)cc(OC)c12.
What is the InChIKey of 2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is SEGREPVXBUSADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S/c1-26-14-5-4-6-15(27-2)19(14)31(24,25)23-20-18-16(28-3)8-12(9-17(18)30-22-20)7-13-10-21-29-11-13/h4-6,8-11H,7H2,1-3H3,(H,22,23).
What are the key properties of 2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 445.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[4-methoxy-6-(1,2-oxazol-4-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155423004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).