N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide

C13H17N3O4S — CID 75411002

IUPACN-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc2nc3n(c2c1)[C@@H](CNS(C)(=O)=O)COC3
InChIInChI=1S/C13H17N3O4S/c1-19-10-3-4-11-12(5-10)16-9(6-14-21(2,17)18)7-20-8-13(16)15-11/h3-5,9,14H,6-8H2,1-2H3/t9-/m0/s1
InChIKeyCASVTMFDDTVTEQ-VIFPVBQESA-N
MW311.36 g/mol
LogP0.67
Rot. Bonds4

About N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide

N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide (PubChem CID 75411002) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
PubChem CID75411002
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc2nc3n(c2c1)[C@@H](CNS(C)(=O)=O)COC3
InChIInChI=1S/C13H17N3O4S/c1-19-10-3-4-11-12(5-10)16-9(6-14-21(2,17)18)7-20-8-13(16)15-11/h3-5,9,14H,6-8H2,1-2H3/t9-/m0/s1
InChIKeyCASVTMFDDTVTEQ-VIFPVBQESA-N
XLogP0.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide (CID 75411002) is N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide is COc1ccc2nc3n(c2c1)[C@@H](CNS(C)(=O)=O)COC3.
What is the InChIKey of N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide?
The InChIKey is CASVTMFDDTVTEQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-19-10-3-4-11-12(5-10)16-9(6-14-21(2,17)18)7-20-8-13(16)15-11/h3-5,9,14H,6-8H2,1-2H3/t9-/m0/s1.
What are the key properties of N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide?
N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide has a molecular weight of 311.36 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 75411002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).