5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline

C16H16ClNO2S — CID 62100466

IUPAC5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline
SMILESNc1cc(Cl)ccc1CS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H16ClNO2S/c17-14-6-4-13(16(18)9-14)10-21(19,20)15-7-5-11-2-1-3-12(11)8-15/h4-9H,1-3,10,18H2
InChIKeyBYPQBMYXRRYMTC-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.38
Rot. Bonds3

About 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline

5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline (PubChem CID 62100466) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline
PubChem CID62100466
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline
SMILESNc1cc(Cl)ccc1CS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H16ClNO2S/c17-14-6-4-13(16(18)9-14)10-21(19,20)15-7-5-11-2-1-3-12(11)8-15/h4-9H,1-3,10,18H2
InChIKeyBYPQBMYXRRYMTC-UHFFFAOYSA-N
XLogP3.38
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)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 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline?
The IUPAC name of 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline (CID 62100466) is 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline?
The canonical SMILES for 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline is Nc1cc(Cl)ccc1CS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline?
The InChIKey is BYPQBMYXRRYMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-14-6-4-13(16(18)9-14)10-21(19,20)15-7-5-11-2-1-3-12(11)8-15/h4-9H,1-3,10,18H2.
What are the key properties of 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline?
5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline has a molecular weight of 321.83 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline is sourced from PubChem (CID 62100466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).