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'}

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Related Compounds

4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline
CID 79582724
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
5-(6-chlorohexylsulfonyl)-2,3-dihydro-1H-indene
CID 62229484
2-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 115815809
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propan-1-one
CID 112836004
N-(2-bromo-5-chlorophenyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 81260770
3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
CID 81185321
5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene
CID 70208606
3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
CID 81184275
2-[(2-amino-4-chlorophenyl)methylsulfonyl]-N-methylacetamide
CID 114231798
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-amine
CID 64647030
5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene
CID 65000038

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).