6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one

C15H19N3O5S — CID 110809923

IUPAC6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C15H19N3O5S/c1-24(21,22)18-6-2-5-17(7-8-18)15(20)11-3-4-13-12(9-11)16-14(19)10-23-13/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)
InChIKeyRMVIJPNZPLEVBX-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.12
Rot. Bonds2

About 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one

6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 110809923) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID110809923
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C15H19N3O5S/c1-24(21,22)18-6-2-5-17(7-8-18)15(20)11-3-4-13-12(9-11)16-14(19)10-23-13/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)
InChIKeyRMVIJPNZPLEVBX-UHFFFAOYSA-N
XLogP0.12
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
5-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
CID 110809888
4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one
CID 110809924
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide
CID 53064933
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 154748259

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 110809923) is 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one is CS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is RMVIJPNZPLEVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-24(21,22)18-6-2-5-17(7-8-18)15(20)11-3-4-13-12(9-11)16-14(19)10-23-13/h3-4,9H,2,5-8,10H2,1H3,(H,16,19).
What are the key properties of 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 353.40 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110809923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).