6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole

C16H14ClNO2S — CID 14882501

IUPAC6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(CCl)cc32)cc1
InChIInChI=1S/C16H14ClNO2S/c1-12-2-6-15(7-3-12)21(19,20)18-9-8-14-5-4-13(11-17)10-16(14)18/h2-10H,11H2,1H3
InChIKeyWTOAVSPBCQRREU-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.93
Rot. Bonds3

About 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole

6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 14882501) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID14882501
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(CCl)cc32)cc1
InChIInChI=1S/C16H14ClNO2S/c1-12-2-6-15(7-3-12)21(19,20)18-9-8-14-5-4-13(11-17)10-16(14)18/h2-10H,11H2,1H3
InChIKeyWTOAVSPBCQRREU-UHFFFAOYSA-N
XLogP3.93
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol
CID 122703575
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
2-methyl-4-[1-(4-methylphenyl)sulfonylindol-5-yl]butan-2-amine
CID 138685100
6-[(2-chloro-4-methylphenyl)methyl]-1-(3-methoxyphenyl)sulfonylindole
CID 141441909
1-chloro-3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]propan-2-ol
CID 168637603
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
6-[(2,3-difluoro-4-methylphenyl)methyl]-1-(3-fluorophenyl)sulfonylindole
CID 141441936
5-indol-1-yl-1-(4-methylphenyl)sulfonylindole
CID 177408616
5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate
CID 174618464
4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole
CID 121222470

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole (CID 14882501) is 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2ccc3ccc(CCl)cc32)cc1.
What is the InChIKey of 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is WTOAVSPBCQRREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-12-2-6-15(7-3-12)21(19,20)18-9-8-14-5-4-13(11-17)10-16(14)18/h2-10H,11H2,1H3.
What are the key properties of 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole?
6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 319.81 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 14882501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).