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

C14H14N4O4S — CID 122302144

IUPAC1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide
SMILESCCOc1ncc(NS(=O)(=O)Cc2noc3ccccc23)cn1
InChIInChI=1S/C14H14N4O4S/c1-2-21-14-15-7-10(8-16-14)18-23(19,20)9-12-11-5-3-4-6-13(11)22-17-12/h3-8,18H,2,9H2,1H3
InChIKeyIIZFTEZTHSHXSH-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.96
Rot. Bonds6

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

1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide (PubChem CID 122302144) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide
PubChem CID122302144
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide
SMILESCCOc1ncc(NS(=O)(=O)Cc2noc3ccccc23)cn1
InChIInChI=1S/C14H14N4O4S/c1-2-21-14-15-7-10(8-16-14)18-23(19,20)9-12-11-5-3-4-6-13(11)22-17-12/h3-8,18H,2,9H2,1H3
InChIKeyIIZFTEZTHSHXSH-UHFFFAOYSA-N
XLogP1.96
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
CID 90624516
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-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate
CID 90624454
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide
CID 72719854
1-(1,2-benzoxazol-3-yl)-N-(3-hydroxyphenyl)methanesulfonamide
CID 90624474
N-(3-acetylphenyl)-1-(1,2-benzoxazol-3-yl)methanesulfonamide
CID 72719846
1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
CID 90624393
N-[2-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenoxy]ethyl]acetamide
CID 90624645
N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide
CID 90624464

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide (CID 122302144) is 1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide is CCOc1ncc(NS(=O)(=O)Cc2noc3ccccc23)cn1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide?
The InChIKey is IIZFTEZTHSHXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-2-21-14-15-7-10(8-16-14)18-23(19,20)9-12-11-5-3-4-6-13(11)22-17-12/h3-8,18H,2,9H2,1H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide has a molecular weight of 334.36 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide is sourced from PubChem (CID 122302144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).