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

C16H16ClNO2S — CID 81185321

IUPAC3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C16H16ClNO2S/c17-14-5-2-6-15(18)16(14)21(19,20)10-11-7-8-12-3-1-4-13(12)9-11/h2,5-9H,1,3-4,10,18H2
InChIKeyXPEQIPJEKXRDPS-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.38
Rot. Bonds3

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

3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline (PubChem CID 81185321) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
PubChem CID81185321
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C16H16ClNO2S/c17-14-5-2-6-15(18)16(14)21(19,20)10-11-7-8-12-3-1-4-13(12)9-11/h2,5-9H,1,3-4,10,18H2
InChIKeyXPEQIPJEKXRDPS-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'}

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Related Compounds

3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81185256
3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
CID 81184275
6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethanesulfonyl chloride
CID 84709599
2-(2-amino-6-chlorophenyl)sulfonyl-1-(azepan-1-yl)ethanone
CID 81185661
3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185154
5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene
CID 70208606
3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline
CID 81182114
3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 81182195
5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfonylmethyl)aniline
CID 62100466
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
CID 107885871
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
[1-(2,6-dichlorophenyl)-2-(2,3-dihydro-1H-inden-5-yl)ethyl]hydrazine
CID 105310708

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline?
The IUPAC name of 3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline (CID 81185321) is 3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline is Nc1cccc(Cl)c1S(=O)(=O)Cc1ccc2c(c1)CCC2.
What is the InChIKey of 3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline?
The InChIKey is XPEQIPJEKXRDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-14-5-2-6-15(18)16(14)21(19,20)10-11-7-8-12-3-1-4-13(12)9-11/h2,5-9H,1,3-4,10,18H2.
What are the key properties of 3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline?
3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)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 3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81185321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).