N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide

C16H15N3O6S2 — CID 90624464

IUPACN-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C16H15N3O6S2/c1-11(20)18-27(23,24)13-8-6-12(7-9-13)19-26(21,22)10-15-14-4-2-3-5-16(14)25-17-15/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyGWNHDHXQGOJFCF-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.59
Rot. Bonds6

About N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide

N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide (PubChem CID 90624464) has the molecular formula C16H15N3O6S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide
PubChem CID90624464
Molecular FormulaC16H15N3O6S2
Molecular Weight409.45 g/mol
Exact Mass409.04
IUPAC NameN-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C16H15N3O6S2/c1-11(20)18-27(23,24)13-8-6-12(7-9-13)19-26(21,22)10-15-14-4-2-3-5-16(14)25-17-15/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyGWNHDHXQGOJFCF-UHFFFAOYSA-N
XLogP1.59
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide
CID 72719854
1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521
1-(1,2-benzoxazol-3-yl)-N-(4-fluorophenyl)methanesulfonamide
CID 90624437
N-[2-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenoxy]ethyl]acetamide
CID 90624645
ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate
CID 90624454
1,2-benzoxazol-3-ylmethylsulfonylurea
CID 12507017
1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
CID 90624516
1-(1,2-benzoxazol-3-yl)-N-(3-hydroxyphenyl)methanesulfonamide
CID 90624474
N-(benzenesulfonyl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 25122234
1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide
CID 122302144
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide?
The IUPAC name of N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide (CID 90624464) is N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1.
What is the InChIKey of N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide?
The InChIKey is GWNHDHXQGOJFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S2/c1-11(20)18-27(23,24)13-8-6-12(7-9-13)19-26(21,22)10-15-14-4-2-3-5-16(14)25-17-15/h2-9,19H,10H2,1H3,(H,18,20).
What are the key properties of N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide?
N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide has a molecular weight of 409.45 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide is sourced from PubChem (CID 90624464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).