N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide

C16H22N2O4S — CID 46973309

IUPACN-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide
SMILESCN(C1CCC2(CC1)CNC(=O)c1ccccc1O2)S(C)(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-18(23(2,20)21)12-7-9-16(10-8-12)11-17-15(19)13-5-3-4-6-14(13)22-16/h3-6,12H,7-11H2,1-2H3,(H,17,19)
InChIKeyGZSQVGIIQNDZDW-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.38
Rot. Bonds2

About N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide

N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide (PubChem CID 46973309) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide
PubChem CID46973309
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide
SMILESCN(C1CCC2(CC1)CNC(=O)c1ccccc1O2)S(C)(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-18(23(2,20)21)12-7-9-16(10-8-12)11-17-15(19)13-5-3-4-6-14(13)22-16/h3-6,12H,7-11H2,1-2H3,(H,17,19)
InChIKeyGZSQVGIIQNDZDW-UHFFFAOYSA-N
XLogP1.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide?
The IUPAC name of N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide (CID 46973309) is N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide.
What is the SMILES notation for N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide?
The canonical SMILES for N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide is CN(C1CCC2(CC1)CNC(=O)c1ccccc1O2)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide?
The InChIKey is GZSQVGIIQNDZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-18(23(2,20)21)12-7-9-16(10-8-12)11-17-15(19)13-5-3-4-6-14(13)22-16/h3-6,12H,7-11H2,1-2H3,(H,17,19).
What are the key properties of N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide?
N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide has a molecular weight of 338.43 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide is sourced from PubChem (CID 46973309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).