methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate

C19H19N3O5S — CID 75410933

IUPACmethyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2[C@@H](CNS(=O)(=O)c2ccccc2)COC1
InChIInChI=1S/C19H19N3O5S/c1-26-19(23)13-7-8-17-16(9-13)21-18-12-27-11-14(22(17)18)10-20-28(24,25)15-5-3-2-4-6-15/h2-9,14,20H,10-12H2,1H3/t14-/m0/s1
InChIKeyRGZDKWQFUMWXDZ-AWEZNQCLSA-N
MW401.44 g/mol
LogP1.87
Rot. Bonds5

About methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate

methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (PubChem CID 75410933) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
PubChem CID75410933
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Namemethyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2[C@@H](CNS(=O)(=O)c2ccccc2)COC1
InChIInChI=1S/C19H19N3O5S/c1-26-19(23)13-7-8-17-16(9-13)21-18-12-27-11-14(22(17)18)10-20-28(24,25)15-5-3-2-4-6-15/h2-9,14,20H,10-12H2,1H3/t14-/m0/s1
InChIKeyRGZDKWQFUMWXDZ-AWEZNQCLSA-N
XLogP1.87
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
Ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate;iodide
CID 2835800
Ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate
CID 2999624
6-Ethoxycarbonyl-3-ethyl-1-(2-hydroxy-ethyl)-2-methyl-3H-benzoimidazol-1-ium
CID 654505
3-benzyl-5-(ethoxycarbonyl)-1-ethyl-2-methyl-1H-3,1-benzimidazol-3-ium perchlorate
CID 2876122
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 2998465
Ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate
CID 3089089
Ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate
CID 4533828
2-Methyl-1-phenyl-5-benzimidazolecarboxylic acid [2-(3-methylbutan-2-ylamino)-2-oxoethyl] ester
CID 4654829
6-Ethoxycarbonyl-1,3-diethyl-2-[2-(methyl-phenyl-amino)-vinyl]-3H-benzoimidazol-1-ium
CID 5719373
Ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide
CID 45488444

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The IUPAC name of methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (CID 75410933) is methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.
What is the SMILES notation for methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The canonical SMILES for methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is COC(=O)c1ccc2c(c1)nc1n2[C@@H](CNS(=O)(=O)c2ccccc2)COC1.
What is the InChIKey of methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The InChIKey is RGZDKWQFUMWXDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-26-19(23)13-7-8-17-16(9-13)21-18-12-27-11-14(22(17)18)10-20-28(24,25)15-5-3-2-4-6-15/h2-9,14,20H,10-12H2,1H3/t14-/m0/s1.
What are the key properties of methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is sourced from PubChem (CID 75410933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).