7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one

C13H16N2O5S — CID 5295631

IUPAC7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCOCC1)NC(=O)CO2
InChIInChI=1S/C13H16N2O5S/c1-9-6-11-10(14-13(16)8-20-11)7-12(9)21(17,18)15-2-4-19-5-3-15/h6-7H,2-5,8H2,1H3,(H,14,16)
InChIKeyBLVIPBZZRSSPGM-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.35
Rot. Bonds2

About 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one

7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 5295631) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID5295631
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCOCC1)NC(=O)CO2
InChIInChI=1S/C13H16N2O5S/c1-9-6-11-10(14-13(16)8-20-11)7-12(9)21(17,18)15-2-4-19-5-3-15/h6-7H,2-5,8H2,1H3,(H,14,16)
InChIKeyBLVIPBZZRSSPGM-UHFFFAOYSA-N
XLogP0.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one (CID 5295631) is 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCOCC1)NC(=O)CO2.
What is the InChIKey of 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BLVIPBZZRSSPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-9-6-11-10(14-13(16)8-20-11)7-12(9)21(17,18)15-2-4-19-5-3-15/h6-7H,2-5,8H2,1H3,(H,14,16).
What are the key properties of 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one?
7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 312.35 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-morpholin-4-ylsulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 5295631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).