4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole

C16H14BrNO2S — CID 13044879

IUPAC4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2ccc3c(CBr)cccc32)cc1
InChIInChI=1S/C16H14BrNO2S/c1-12-5-7-14(8-6-12)21(19,20)18-10-9-15-13(11-17)3-2-4-16(15)18/h2-10H,11H2,1H3
InChIKeyCOYHVQPVRWPGEZ-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.08
Rot. Bonds3

About 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole

4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 13044879) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID13044879
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2ccc3c(CBr)cccc32)cc1
InChIInChI=1S/C16H14BrNO2S/c1-12-5-7-14(8-6-12)21(19,20)18-10-9-15-13(11-17)3-2-4-16(15)18/h2-10H,11H2,1H3
InChIKeyCOYHVQPVRWPGEZ-UHFFFAOYSA-N
XLogP4.08
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.08
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

bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane
CID 13044880
4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 135323831
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
(NE)-N-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylidene]hydroxylamine
CID 89415724
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
[1-(benzenesulfonyl)indol-4-yl]methanamine;hydrochloride
CID 68718223
2-methyl-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3,4-oxadiazole
CID 2767805
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylindol-4-yl]methanone
CID 14880458
tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 171771805
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole (CID 13044879) is 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2ccc3c(CBr)cccc32)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is COYHVQPVRWPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c1-12-5-7-14(8-6-12)21(19,20)18-10-9-15-13(11-17)3-2-4-16(15)18/h2-10H,11H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole?
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 364.26 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 13044879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).