N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

C20H22N2O5S — CID 20909834

IUPACN-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1C
InChIInChI=1S/C20H22N2O5S/c1-12-5-4-6-16(14(12)3)21-19(23)9-13(2)28(25,26)15-7-8-18-17(10-15)22-20(24)11-27-18/h4-8,10,13H,9,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyJWQWFNVCLAYQHQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.83
Rot. Bonds5

About N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (PubChem CID 20909834) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
PubChem CID20909834
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1C
InChIInChI=1S/C20H22N2O5S/c1-12-5-4-6-16(14(12)3)21-19(23)9-13(2)28(25,26)15-7-8-18-17(10-15)22-20(24)11-27-18/h4-8,10,13H,9,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyJWQWFNVCLAYQHQ-UHFFFAOYSA-N
XLogP2.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide with MolForge

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Related Compounds

N-benzyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916033
3-oxo-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916035
N,7-dimethyl-3-oxo-N-phenyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 5295635
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-YL]acetamide
CID 16008205
N-(4-fluoro-2-methylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 16018461
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylphenoxy)acetamide
CID 3647605
N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615773
7-methyl-3-oxo-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 5295643
N-(3,4-dimethylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615769
N-(3,4-dimethylphenyl)-6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22548371
6-(indolinylsulfonyl)-2H,4H-benzo[e]1,4-oxazin-3-one
CID 4916042
N-(5-Ethanesulfonyl-2-hydroxy-phenyl)-2-p-tolyloxy-acetamide
CID 692180

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (CID 20909834) is N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is Cc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The InChIKey is JWQWFNVCLAYQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-12-5-4-6-16(14(12)3)21-19(23)9-13(2)28(25,26)15-7-8-18-17(10-15)22-20(24)11-27-18/h4-8,10,13H,9,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide has a molecular weight of 402.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is sourced from PubChem (CID 20909834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).