1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol

C18H21NO3S — CID 167819066

IUPAC1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol
SMILESO=S(=O)(CCNCC1(O)CCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H21NO3S/c20-18(11-10-15-6-4-5-9-17(15)18)14-19-12-13-23(21,22)16-7-2-1-3-8-16/h1-9,19-20H,10-14H2
InChIKeyVJJFWAKBGCJMMK-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.88
Rot. Bonds6

About 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol

1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol (PubChem CID 167819066) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol
PubChem CID167819066
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol
SMILESO=S(=O)(CCNCC1(O)CCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H21NO3S/c20-18(11-10-15-6-4-5-9-17(15)18)14-19-12-13-23(21,22)16-7-2-1-3-8-16/h1-9,19-20H,10-14H2
InChIKeyVJJFWAKBGCJMMK-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide
CID 95983137
N-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]benzenesulfonamide
CID 95983148
1-(propylaminomethyl)-2,3-dihydroinden-1-ol
CID 62772754
1-(2-chlorophenyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]methanesulfonamide
CID 95983164
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-methoxybenzenesulfonamide
CID 90499095
3-acetyl-N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]benzenesulfonamide
CID 90499105
2,6-difluoro-N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]benzenesulfonamide
CID 71782180
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-4-phenylbutanamide
CID 90499010
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-4-propylbenzenesulfonamide
CID 90499106
3-(dimethylsulfamoyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]benzamide
CID 97060754
methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate
CID 95986142
1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 65147607

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol?
The IUPAC name of 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol (CID 167819066) is 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol.
What is the SMILES notation for 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol?
The canonical SMILES for 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol is O=S(=O)(CCNCC1(O)CCc2ccccc21)c1ccccc1.
What is the InChIKey of 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol?
The InChIKey is VJJFWAKBGCJMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-18(11-10-15-6-4-5-9-17(15)18)14-19-12-13-23(21,22)16-7-2-1-3-8-16/h1-9,19-20H,10-14H2.
What are the key properties of 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol?
1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol has a molecular weight of 331.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzenesulfonyl)ethylamino]methyl]-2,3-dihydroinden-1-ol is sourced from PubChem (CID 167819066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).