4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide

C17H18N2O4S — CID 110789961

IUPAC4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C17H18N2O4S/c1-12-2-5-14(6-3-12)24(21,22)18-9-8-13-4-7-16-15(10-13)19-17(20)11-23-16/h2-7,10,18H,8-9,11H2,1H3,(H,19,20)
InChIKeyKOHNJFCLOBVANZ-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.85
Rot. Bonds5

About 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide

4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide (PubChem CID 110789961) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
PubChem CID110789961
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C17H18N2O4S/c1-12-2-5-14(6-3-12)24(21,22)18-9-8-13-4-7-16-15(10-13)19-17(20)11-23-16/h2-7,10,18H,8-9,11H2,1H3,(H,19,20)
InChIKeyKOHNJFCLOBVANZ-UHFFFAOYSA-N
XLogP1.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789900
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548331
2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 115129595
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55520811

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide (CID 110789961) is 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide?
The InChIKey is KOHNJFCLOBVANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-2-5-14(6-3-12)24(21,22)18-9-8-13-4-7-16-15(10-13)19-17(20)11-23-16/h2-7,10,18H,8-9,11H2,1H3,(H,19,20).
What are the key properties of 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide?
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 110789961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).