6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine

C13H18ClNO3S — CID 71988639

IUPAC6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCC1CN(CCCS(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C13H18ClNO3S/c1-10-9-15(6-3-7-19(2,16)17)12-8-11(14)4-5-13(12)18-10/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyCQPZIZCWQLFBPI-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.36
Rot. Bonds4

About 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine

6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 71988639) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID71988639
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCC1CN(CCCS(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C13H18ClNO3S/c1-10-9-15(6-3-7-19(2,16)17)12-8-11(14)4-5-13(12)18-10/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyCQPZIZCWQLFBPI-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine (CID 71988639) is 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine is CC1CN(CCCS(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is CQPZIZCWQLFBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-10-9-15(6-3-7-19(2,16)17)12-8-11(14)4-5-13(12)18-10/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine?
6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 303.81 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 71988639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).