1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide

C16H16N2O5S — CID 90624516

IUPAC1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
SMILESCOc1cc(NS(=O)(=O)Cc2noc3ccccc23)cc(OC)c1
InChIInChI=1S/C16H16N2O5S/c1-21-12-7-11(8-13(9-12)22-2)18-24(19,20)10-15-14-5-3-4-6-16(14)23-17-15/h3-9,18H,10H2,1-2H3
InChIKeyXYXCWOUCCQJTCQ-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.79
Rot. Bonds6

About 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide (PubChem CID 90624516) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
PubChem CID90624516
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
SMILESCOc1cc(NS(=O)(=O)Cc2noc3ccccc23)cc(OC)c1
InChIInChI=1S/C16H16N2O5S/c1-21-12-7-11(8-13(9-12)22-2)18-24(19,20)10-15-14-5-3-4-6-16(14)23-17-15/h3-9,18H,10H2,1-2H3
InChIKeyXYXCWOUCCQJTCQ-UHFFFAOYSA-N
XLogP2.79
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521
1-(1,2-benzoxazol-3-yl)-N-(4-fluorophenyl)methanesulfonamide
CID 90624437
1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide
CID 122302144
1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
1-(1,2-benzoxazol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]methanesulfonamide
CID 90624501
1-(1,2-benzoxazol-3-yl)-N-(3-hydroxyphenyl)methanesulfonamide
CID 90624474
1-(1,2-benzoxazol-3-yl)-N-[(2-methoxyphenyl)methyl]methanesulfonamide
CID 72719861
2-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 9255690
N-(3-acetylphenyl)-1-(1,2-benzoxazol-3-yl)methanesulfonamide
CID 72719846
ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate
CID 90624454
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
N-[2-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenoxy]ethyl]acetamide
CID 90624645

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide (CID 90624516) is 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide is COc1cc(NS(=O)(=O)Cc2noc3ccccc23)cc(OC)c1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide?
The InChIKey is XYXCWOUCCQJTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-21-12-7-11(8-13(9-12)22-2)18-24(19,20)10-15-14-5-3-4-6-16(14)23-17-15/h3-9,18H,10H2,1-2H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide has a molecular weight of 348.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide is sourced from PubChem (CID 90624516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).