2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide

C17H21N3O2S — CID 167991544

IUPAC2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide
SMILESCN(Cc1ccc2c(c1)CNC2)Cc1ccccc1S(N)(=O)=O
InChIInChI=1S/C17H21N3O2S/c1-20(11-13-6-7-14-9-19-10-16(14)8-13)12-15-4-2-3-5-17(15)23(18,21)22/h2-8,19H,9-12H2,1H3,(H2,18,21,22)
InChIKeyCSKJYFNTMIXBFT-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.57
Rot. Bonds5

About 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide

2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide (PubChem CID 167991544) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide
PubChem CID167991544
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide
SMILESCN(Cc1ccc2c(c1)CNC2)Cc1ccccc1S(N)(=O)=O
InChIInChI=1S/C17H21N3O2S/c1-20(11-13-6-7-14-9-19-10-16(14)8-13)12-15-4-2-3-5-17(15)23(18,21)22/h2-8,19H,9-12H2,1H3,(H2,18,21,22)
InChIKeyCSKJYFNTMIXBFT-UHFFFAOYSA-N
XLogP1.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N-methyl-1-phenylmethanamine
CID 103997964
2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzenesulfonamide
CID 105357791
1-(3-bromophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N-methylmethanamine
CID 103998127
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N-methylprop-2-en-1-amine
CID 103998409
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N-methylcyclopropanamine
CID 103998027
1-(2,3-dihydro-1H-isoindol-5-yl)-N-methoxy-N-methylmethanamine
CID 114396701
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-2,3-dihydro-1H-isoindole
CID 105357723
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N,4,4-trimethylcyclohexan-1-amine
CID 103998380
2-(cyclopropylmethoxy)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N-methylethanamine
CID 103998390
2-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 69371931
N-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)ethanamine
CID 143985819
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N-ethyl-2-methylaniline
CID 103997968

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide?
The IUPAC name of 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide (CID 167991544) is 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide is CN(Cc1ccc2c(c1)CNC2)Cc1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide?
The InChIKey is CSKJYFNTMIXBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-20(11-13-6-7-14-9-19-10-16(14)8-13)12-15-4-2-3-5-17(15)23(18,21)22/h2-8,19H,9-12H2,1H3,(H2,18,21,22).
What are the key properties of 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide?
2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dihydro-1H-isoindol-5-ylmethyl(methyl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 167991544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).