1,2-benzoxazol-3-ylmethylsulfonylurea

C9H9N3O4S — CID 12507017

IUPAC1,2-benzoxazol-3-ylmethylsulfonylurea
SMILESNC(=O)NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C9H9N3O4S/c10-9(13)12-17(14,15)5-7-6-3-1-2-4-8(6)16-11-7/h1-4H,5H2,(H3,10,12,13)
InChIKeyFVLAWDUYGZGJME-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.33
Rot. Bonds3

About 1,2-benzoxazol-3-ylmethylsulfonylurea

1,2-benzoxazol-3-ylmethylsulfonylurea (PubChem CID 12507017) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 1,2-benzoxazol-3-ylmethylsulfonylurea.

Molecular Properties

Compound Name1,2-benzoxazol-3-ylmethylsulfonylurea
PubChem CID12507017
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name1,2-benzoxazol-3-ylmethylsulfonylurea
SMILESNC(=O)NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C9H9N3O4S/c10-9(13)12-17(14,15)5-7-6-3-1-2-4-8(6)16-11-7/h1-4H,5H2,(H3,10,12,13)
InChIKeyFVLAWDUYGZGJME-UHFFFAOYSA-N
XLogP0.33
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide
CID 90624464
1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
CID 90624393
1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521
N-(benzenesulfonyl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 25122234
1-(1,2-benzoxazol-3-yl)-N-(4-fluorophenyl)methanesulfonamide
CID 90624437
ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate
CID 90624454
1-(1,2-benzoxazol-3-yl)-N-(3-hydroxyphenyl)methanesulfonamide
CID 90624474
1-(1,2-benzoxazol-3-yl)-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 90624629
1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
N-(3-acetylphenyl)-1-(1,2-benzoxazol-3-yl)methanesulfonamide
CID 72719846
4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide
CID 72719854

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-ylmethylsulfonylurea?
The IUPAC name of 1,2-benzoxazol-3-ylmethylsulfonylurea (CID 12507017) is 1,2-benzoxazol-3-ylmethylsulfonylurea.
What is the SMILES notation for 1,2-benzoxazol-3-ylmethylsulfonylurea?
The canonical SMILES for 1,2-benzoxazol-3-ylmethylsulfonylurea is NC(=O)NS(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 1,2-benzoxazol-3-ylmethylsulfonylurea?
The InChIKey is FVLAWDUYGZGJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c10-9(13)12-17(14,15)5-7-6-3-1-2-4-8(6)16-11-7/h1-4H,5H2,(H3,10,12,13).
What are the key properties of 1,2-benzoxazol-3-ylmethylsulfonylurea?
1,2-benzoxazol-3-ylmethylsulfonylurea has a molecular weight of 255.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-ylmethylsulfonylurea is sourced from PubChem (CID 12507017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).