6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine

C14H13NO3S — CID 58641530

IUPAC6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)NCCO2
InChIInChI=1S/C14H13NO3S/c16-19(17,11-4-2-1-3-5-11)12-6-7-14-13(10-12)15-8-9-18-14/h1-7,10,15H,8-9H2
InChIKeyYFVISRDZPUNDGD-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.32
Rot. Bonds2

About 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine

6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 58641530) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID58641530
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)NCCO2
InChIInChI=1S/C14H13NO3S/c16-19(17,11-4-2-1-3-5-11)12-6-7-14-13(10-12)15-8-9-18-14/h1-7,10,15H,8-9H2
InChIKeyYFVISRDZPUNDGD-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Morpholine-4-sulfonyl)-2-phenoxyaniline
CID 3809457
N-(3-iodophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 17940215
N-benzyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916033
4-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)phenyl methyl ether
CID 1473035
6-(1-Piperidinylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one
CID 4172058
6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
CID 4916037
3-amino-N-ethyl-4-phenoxy-N-phenylbenzenesulphonamide
CID 1643
N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71455430
N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71457213
N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71459070
2-Phenoxy-5-(piperidine-1-sulfonyl)aniline
CID 3853257
ethyl 6-(ethylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 4358874

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 58641530) is 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine is O=S(=O)(c1ccccc1)c1ccc2c(c1)NCCO2.
What is the InChIKey of 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is YFVISRDZPUNDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-19(17,11-4-2-1-3-5-11)12-6-7-14-13(10-12)15-8-9-18-14/h1-7,10,15H,8-9H2.
What are the key properties of 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine?
6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 275.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 58641530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).