N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C17H17ClN2O4S — CID 22548331

IUPACN-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCCc1ccc(Cl)cc1)OCC(=O)N2
InChIInChI=1S/C17H17ClN2O4S/c1-11-8-14-15(24-10-17(21)20-14)9-16(11)25(22,23)19-7-6-12-2-4-13(18)5-3-12/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,21)
InChIKeyTVUAUJCFKRROSI-UHFFFAOYSA-N
MW380.85 g/mol
LogP2.50
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 22548331) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID22548331
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCCc1ccc(Cl)cc1)OCC(=O)N2
InChIInChI=1S/C17H17ClN2O4S/c1-11-8-14-15(24-10-17(21)20-14)9-16(11)25(22,23)19-7-6-12-2-4-13(18)5-3-12/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,21)
InChIKeyTVUAUJCFKRROSI-UHFFFAOYSA-N
XLogP2.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46273336
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055497
6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 55681530
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
CID 110789961
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
6-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 92683774
6-methyl-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 6624144
N-[(2,5-dimethylpyrazol-3-yl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055488
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917448
N-cycloheptyl-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 5312260

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 22548331) is N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NCCc1ccc(Cl)cc1)OCC(=O)N2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is TVUAUJCFKRROSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-11-8-14-15(24-10-17(21)20-14)9-16(11)25(22,23)19-7-6-12-2-4-13(18)5-3-12/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,21).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 380.85 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 22548331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).