N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide

C18H20N2O4S — CID 100785453

IUPACN-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccc(C(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-25(22,23)19(2)15-10-8-14(9-11-15)18(21)20-12-13-24-17-7-5-4-6-16(17)20/h4-11H,3,12-13H2,1-2H3
InChIKeyZPHOMVKQKSQWMS-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.51
Rot. Bonds4

About N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide

N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide (PubChem CID 100785453) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide
PubChem CID100785453
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccc(C(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-25(22,23)19(2)15-10-8-14(9-11-15)18(21)20-12-13-24-17-7-5-4-6-16(17)20/h4-11H,3,12-13H2,1-2H3
InChIKeyZPHOMVKQKSQWMS-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethanesulfonamide
CID 100785328
N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 100786390
N-[[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]acetamide
CID 43071892
N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260877
2,3-dihydro-1,4-benzoxazin-4-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 43074269
2,3-dihydro-1,4-benzoxazin-4-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111332091
N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide
CID 43074276
5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-2-carboxylic acid
CID 117213074
N-[4-(4-formylpiperazine-1-carbonyl)phenyl]-N-methylethanesulfonamide
CID 21367512
N-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 100787859
(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 66464478
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 31921302

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide (CID 100785453) is N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCOc3ccccc32)cc1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide?
The InChIKey is ZPHOMVKQKSQWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-3-25(22,23)19(2)15-10-8-14(9-11-15)18(21)20-12-13-24-17-7-5-4-6-16(17)20/h4-11H,3,12-13H2,1-2H3.
What are the key properties of N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide?
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide is sourced from PubChem (CID 100785453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).