N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide

C17H21N3O5S — CID 155874627

IUPACN-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1noc2c1CC(NCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H21N3O5S/c1-26(21,22)19-9-14-13-7-12(3-5-15(13)25-20-14)18-8-11-2-4-16-17(6-11)24-10-23-16/h2,4,6,12,18-19H,3,5,7-10H2,1H3
InChIKeyLIZGUFLSJYBRQX-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.10
Rot. Bonds6

About N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide

N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide (PubChem CID 155874627) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
PubChem CID155874627
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1noc2c1CC(NCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H21N3O5S/c1-26(21,22)19-9-14-13-7-12(3-5-15(13)25-20-14)18-8-11-2-4-16-17(6-11)24-10-23-16/h2,4,6,12,18-19H,3,5,7-10H2,1H3
InChIKeyLIZGUFLSJYBRQX-UHFFFAOYSA-N
XLogP1.10
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
CID 155873262
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875502
(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26228323
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45160032
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
CID 155878007
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
(2R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-2,6-di(propan-2-yl)oxan-4-amine
CID 125433840
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide (CID 155874627) is N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1noc2c1CC(NCc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The InChIKey is LIZGUFLSJYBRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-26(21,22)19-9-14-13-7-12(3-5-15(13)25-20-14)18-8-11-2-4-16-17(6-11)24-10-23-16/h2,4,6,12,18-19H,3,5,7-10H2,1H3.
What are the key properties of N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 155874627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).