N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide

C12H16N2O4S — CID 110665364

IUPACN-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H16N2O4S/c1-2-7-19(16,17)13-6-5-9-3-4-11-10(8-9)14-12(15)18-11/h3-4,8,13H,2,5-7H2,1H3,(H,14,15)
InChIKeyJPYCCBVLAKTGDN-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.99
Rot. Bonds6

About N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide

N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide (PubChem CID 110665364) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide
PubChem CID110665364
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H16N2O4S/c1-2-7-19(16,17)13-6-5-9-3-4-11-10(8-9)14-12(15)18-11/h3-4,8,13H,2,5-7H2,1H3,(H,14,15)
InChIKeyJPYCCBVLAKTGDN-UHFFFAOYSA-N
XLogP0.99
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110665410
5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-propylpropanamide
CID 110390366
2-(ethylamino)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115158063
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962
N-butyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760630
5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115236711
5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115119055
3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115162652
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110665279
4-fluoro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]benzamide
CID 110665296
5-bromo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]furan-2-carboxamide
CID 110665271

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide (CID 110665364) is N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide?
The InChIKey is JPYCCBVLAKTGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-2-7-19(16,17)13-6-5-9-3-4-11-10(8-9)14-12(15)18-11/h3-4,8,13H,2,5-7H2,1H3,(H,14,15).
What are the key properties of N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide?
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide has a molecular weight of 284.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 110665364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).