1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide

C17H20N2O5S2 — CID 110639856

IUPAC1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCO3)cc1
InChIInChI=1S/C17H20N2O5S2/c1-13-3-5-14(6-4-13)12-26(22,23)18-15-7-8-17-16(11-15)19(9-10-24-17)25(2,20)21/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyWYXBLSUTAFKPAF-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.10
Rot. Bonds5

About 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide

1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide (PubChem CID 110639856) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide
PubChem CID110639856
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCO3)cc1
InChIInChI=1S/C17H20N2O5S2/c1-13-3-5-14(6-4-13)12-26(22,23)18-15-7-8-17-16(11-15)19(9-10-24-17)25(2,20)21/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyWYXBLSUTAFKPAF-UHFFFAOYSA-N
XLogP2.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-(4-methylphenyl)methanesulfonamide
CID 110778162
1-(4-methylphenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanesulfonamide
CID 112506000
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-1-(4-methylphenyl)methanesulfonamide
CID 42448641
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
CID 110412876
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide
CID 110639625
2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile
CID 166357431
3-(4-methoxyphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 110412908
phenyl N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110412901
4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639223
1-(3,4-dichlorophenyl)-N-(4-methylphenyl)methanesulfonamide
CID 134052267
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-thiophen-2-ylacetamide
CID 110639823
1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
CID 40889517

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide?
The IUPAC name of 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide (CID 110639856) is 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide?
The canonical SMILES for 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide is Cc1ccc(CS(=O)(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCO3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide?
The InChIKey is WYXBLSUTAFKPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-13-3-5-14(6-4-13)12-26(22,23)18-15-7-8-17-16(11-15)19(9-10-24-17)25(2,20)21/h3-8,11,18H,9-10,12H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide?
1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide is sourced from PubChem (CID 110639856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).