N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide

C17H18N2O4S — CID 6488704

IUPACN-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
SMILESCc1ccc(CN2C(=O)COc3cc(NS(C)(=O)=O)ccc32)cc1
InChIInChI=1S/C17H18N2O4S/c1-12-3-5-13(6-4-12)10-19-15-8-7-14(18-24(2,21)22)9-16(15)23-11-17(19)20/h3-9,18H,10-11H2,1-2H3
InChIKeyBAXQDTZIMDVXMY-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.29
Rot. Bonds4

About N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide

N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide (PubChem CID 6488704) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
PubChem CID6488704
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
SMILESCc1ccc(CN2C(=O)COc3cc(NS(C)(=O)=O)ccc32)cc1
InChIInChI=1S/C17H18N2O4S/c1-12-3-5-13(6-4-12)10-19-15-8-7-14(18-24(2,21)22)9-16(15)23-11-17(19)20/h3-9,18H,10-11H2,1-2H3
InChIKeyBAXQDTZIMDVXMY-UHFFFAOYSA-N
XLogP2.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide?
The IUPAC name of N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide (CID 6488704) is N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide is Cc1ccc(CN2C(=O)COc3cc(NS(C)(=O)=O)ccc32)cc1.
What is the InChIKey of N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide?
The InChIKey is BAXQDTZIMDVXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-3-5-13(6-4-12)10-19-15-8-7-14(18-24(2,21)22)9-16(15)23-11-17(19)20/h3-9,18H,10-11H2,1-2H3.
What are the key properties of N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide?
N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide is sourced from PubChem (CID 6488704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).