4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide

C16H16N2O4S — CID 110738462

IUPAC4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H16N2O4S/c1-11-2-5-13(6-3-11)23(20,21)17-9-12-4-7-15-14(8-12)18-16(19)10-22-15/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKeyDTOQEBQWDOFACI-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.80
Rot. Bonds4

About 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide

4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide (PubChem CID 110738462) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
PubChem CID110738462
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H16N2O4S/c1-11-2-5-13(6-3-11)23(20,21)17-9-12-4-7-15-14(8-12)18-16(19)10-22-15/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKeyDTOQEBQWDOFACI-UHFFFAOYSA-N
XLogP1.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
CID 110789961
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738480
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738564
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 36562634

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide (CID 110738462) is 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide?
The InChIKey is DTOQEBQWDOFACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11-2-5-13(6-3-11)23(20,21)17-9-12-4-7-15-14(8-12)18-16(19)10-22-15/h2-8,17H,9-10H2,1H3,(H,18,19).
What are the key properties of 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide?
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide has a molecular weight of 332.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 110738462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).