3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline

C16H16ClNO2S — CID 81184275

IUPAC3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCC3)c(Cl)c1
InChIInChI=1S/C16H16ClNO2S/c17-15-9-14(18)6-7-16(15)21(19,20)10-11-4-5-12-2-1-3-13(12)8-11/h4-9H,1-3,10,18H2
InChIKeyMQFUABWQNXBUNY-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.38
Rot. Bonds3

About 3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline

3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline (PubChem CID 81184275) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
PubChem CID81184275
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCC3)c(Cl)c1
InChIInChI=1S/C16H16ClNO2S/c17-15-9-14(18)6-7-16(15)21(19,20)10-11-4-5-12-2-1-3-13(12)8-11/h4-9H,1-3,10,18H2
InChIKeyMQFUABWQNXBUNY-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline?
The IUPAC name of 3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline (CID 81184275) is 3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline?
The InChIKey is MQFUABWQNXBUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-15-9-14(18)6-7-16(15)21(19,20)10-11-4-5-12-2-1-3-13(12)8-11/h4-9H,1-3,10,18H2.
What are the key properties of 3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline?
3-chloro-4-(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-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81184275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).