N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

C18H21N3O6S — CID 132766228

IUPACN-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)NC(=O)c1cc(CC(C)C)no1)OC(C)C(=O)N2
InChIInChI=1S/C18H21N3O6S/c1-9(2)5-12-7-15(27-20-12)18(23)21-28(24,25)16-8-14-13(6-10(16)3)19-17(22)11(4)26-14/h6-9,11H,5H2,1-4H3,(H,19,22)(H,21,23)
InChIKeyKMWLLACLCDJNKK-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.02
Rot. Bonds5

About N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide (PubChem CID 132766228) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
PubChem CID132766228
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)NC(=O)c1cc(CC(C)C)no1)OC(C)C(=O)N2
InChIInChI=1S/C18H21N3O6S/c1-9(2)5-12-7-15(27-20-12)18(23)21-28(24,25)16-8-14-13(6-10(16)3)19-17(22)11(4)26-14/h6-9,11H,5H2,1-4H3,(H,19,22)(H,21,23)
InChIKeyKMWLLACLCDJNKK-UHFFFAOYSA-N
XLogP2.02
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide (CID 132766228) is N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide is Cc1cc2c(cc1S(=O)(=O)NC(=O)c1cc(CC(C)C)no1)OC(C)C(=O)N2.
What is the InChIKey of N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide?
The InChIKey is KMWLLACLCDJNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-9(2)5-12-7-15(27-20-12)18(23)21-28(24,25)16-8-14-13(6-10(16)3)19-17(22)11(4)26-14/h6-9,11H,5H2,1-4H3,(H,19,22)(H,21,23).
What are the key properties of N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide?
N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 132766228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).