2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline

C17H19NO2S — CID 63771301

IUPAC2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline
SMILESNc1ccccc1S(=O)(=O)CC1CCCc2ccccc21
InChIInChI=1S/C17H19NO2S/c18-16-10-3-4-11-17(16)21(19,20)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-4,6,9-11,14H,5,7-8,12,18H2
InChIKeyNTJJNRFVEKHNRQ-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.16
Rot. Bonds3

About 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline

2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline (PubChem CID 63771301) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline
PubChem CID63771301
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline
SMILESNc1ccccc1S(=O)(=O)CC1CCCc2ccccc21
InChIInChI=1S/C17H19NO2S/c18-16-10-3-4-11-17(16)21(19,20)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-4,6,9-11,14H,5,7-8,12,18H2
InChIKeyNTJJNRFVEKHNRQ-UHFFFAOYSA-N
XLogP3.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline?
The IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline (CID 63771301) is 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline.
What is the SMILES notation for 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline?
The canonical SMILES for 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline is Nc1ccccc1S(=O)(=O)CC1CCCc2ccccc21.
What is the InChIKey of 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline?
The InChIKey is NTJJNRFVEKHNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c18-16-10-3-4-11-17(16)21(19,20)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-4,6,9-11,14H,5,7-8,12,18H2.
What are the key properties of 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline?
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline has a molecular weight of 301.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfonyl)aniline is sourced from PubChem (CID 63771301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).