N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide

C17H17ClN2O4S — CID 100786390

IUPACN-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(C(=O)N2CCOc3ccccc32)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C17H17ClN2O4S/c1-19(25(2,22)23)15-11-12(7-8-13(15)18)17(21)20-9-10-24-16-6-4-3-5-14(16)20/h3-8,11H,9-10H2,1-2H3
InChIKeyZUNCTZUFKDLUQG-UHFFFAOYSA-N
MW380.85 g/mol
LogP2.78
Rot. Bonds3

About N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide

N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 100786390) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide
PubChem CID100786390
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC NameN-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(C(=O)N2CCOc3ccccc32)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C17H17ClN2O4S/c1-19(25(2,22)23)15-11-12(7-8-13(15)18)17(21)20-9-10-24-16-6-4-3-5-14(16)20/h3-8,11H,9-10H2,1-2H3
InChIKeyZUNCTZUFKDLUQG-UHFFFAOYSA-N
XLogP2.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.78
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]-N-methylethanesulfonamide
CID 100785453
(3,5-dichloro-4-methoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11702809
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 43062745
2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 32611725
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethanesulfonamide
CID 100785328
3-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-1H-quinazoline-2,4-dione
CID 23119878
2,3-dihydro-1,4-benzoxazin-4-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 43074269
2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone
CID 11580279
5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-2-carboxylic acid
CID 117213074
[2-(3,4-dichlorophenyl)-1,3-oxazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 84553156
(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]methyl]acetamide
CID 43071892

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide (CID 100786390) is N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide is CN(c1cc(C(=O)N2CCOc3ccccc32)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is ZUNCTZUFKDLUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-19(25(2,22)23)15-11-12(7-8-13(15)18)17(21)20-9-10-24-16-6-4-3-5-14(16)20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide?
N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 380.85 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 100786390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).