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

C19H19N5O6S — CID 155432731

IUPAC2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3nccn3)cc(OC)c12
InChIInChI=1S/C19H19N5O6S/c1-27-13-5-4-6-14(28-2)18(13)31(25,26)23-19-17-15(29-3)9-12(10-16(17)30-22-19)11-24-20-7-8-21-24/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyNZQZDFSHSFEKLR-UHFFFAOYSA-N
MW445.46 g/mol
LogP2.29
Rot. Bonds8

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

2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155432731) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155432731
Molecular FormulaC19H19N5O6S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC Name2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3nccn3)cc(OC)c12
InChIInChI=1S/C19H19N5O6S/c1-27-13-5-4-6-14(28-2)18(13)31(25,26)23-19-17-15(29-3)9-12(10-16(17)30-22-19)11-24-20-7-8-21-24/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyNZQZDFSHSFEKLR-UHFFFAOYSA-N
XLogP2.29
TPSA130.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155432731) is 2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3nccn3)cc(OC)c12.
What is the InChIKey of 2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is NZQZDFSHSFEKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S/c1-27-13-5-4-6-14(28-2)18(13)31(25,26)23-19-17-15(29-3)9-12(10-16(17)30-22-19)11-24-20-7-8-21-24/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of 2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 445.46 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[4-methoxy-6-(triazol-2-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155432731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).