N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine

C17H20N2O3S — CID 95722846

IUPACN-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESO=S(=O)(NCc1ccccc1)NC[C@@H]1OCCc2ccccc21
InChIInChI=1S/C17H20N2O3S/c20-23(21,18-12-14-6-2-1-3-7-14)19-13-17-16-9-5-4-8-15(16)10-11-22-17/h1-9,17-19H,10-13H2/t17-/m0/s1
InChIKeyHNVKBUKETNPEAD-KRWDZBQOSA-N
MW332.43 g/mol
LogP1.92
Rot. Bonds6

About N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine

N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine (PubChem CID 95722846) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine.

Molecular Properties

Compound NameN-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine
PubChem CID95722846
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESO=S(=O)(NCc1ccccc1)NC[C@@H]1OCCc2ccccc21
InChIInChI=1S/C17H20N2O3S/c20-23(21,18-12-14-6-2-1-3-7-14)19-13-17-16-9-5-4-8-15(16)10-11-22-17/h1-9,17-19H,10-13H2/t17-/m0/s1
InChIKeyHNVKBUKETNPEAD-KRWDZBQOSA-N
XLogP1.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
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N-(3,4-dihydro-1H-isochromen-1-ylmethyl)quinoline-8-sulfonamide
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(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
CID 65023578
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 558742
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
CID 99957581

Frequently Asked Questions

What is the IUPAC name of N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The IUPAC name of N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine (CID 95722846) is N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine.
What is the SMILES notation for N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The canonical SMILES for N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine is O=S(=O)(NCc1ccccc1)NC[C@@H]1OCCc2ccccc21.
What is the InChIKey of N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The InChIKey is HNVKBUKETNPEAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-23(21,18-12-14-6-2-1-3-7-14)19-13-17-16-9-5-4-8-15(16)10-11-22-17/h1-9,17-19H,10-13H2/t17-/m0/s1.
What are the key properties of N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine has a molecular weight of 332.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine is sourced from PubChem (CID 95722846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).