2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine

C16H18N2O3S — CID 19934570

IUPAC2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine
SMILESCC1(C)CN(c2ccccn2)c2cc(S(C)(=O)=O)ccc2O1
InChIInChI=1S/C16H18N2O3S/c1-16(2)11-18(15-6-4-5-9-17-15)13-10-12(22(3,19)20)7-8-14(13)21-16/h4-10H,11H2,1-3H3
InChIKeyKKGBODQBIOIMAI-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.79
Rot. Bonds2

About 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine

2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine (PubChem CID 19934570) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine.

Molecular Properties

Compound Name2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine
PubChem CID19934570
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine
SMILESCC1(C)CN(c2ccccn2)c2cc(S(C)(=O)=O)ccc2O1
InChIInChI=1S/C16H18N2O3S/c1-16(2)11-18(15-6-4-5-9-17-15)13-10-12(22(3,19)20)7-8-14(13)21-16/h4-10H,11H2,1-3H3
InChIKeyKKGBODQBIOIMAI-UHFFFAOYSA-N
XLogP2.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine?
The IUPAC name of 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine (CID 19934570) is 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine.
What is the SMILES notation for 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine?
The canonical SMILES for 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine is CC1(C)CN(c2ccccn2)c2cc(S(C)(=O)=O)ccc2O1.
What is the InChIKey of 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine?
The InChIKey is KKGBODQBIOIMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-16(2)11-18(15-6-4-5-9-17-15)13-10-12(22(3,19)20)7-8-14(13)21-16/h4-10H,11H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine?
2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine has a molecular weight of 318.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-methylsulfonyl-4-pyridin-2-yl-3H-1,4-benzoxazine is sourced from PubChem (CID 19934570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).