1-(benzenesulfonyl)-4-(chloromethyl)indole

C15H12ClNO2S — CID 118141510

IUPAC1-(benzenesulfonyl)-4-(chloromethyl)indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(CCl)cccc21
InChIInChI=1S/C15H12ClNO2S/c16-11-12-5-4-8-15-14(12)9-10-17(15)20(18,19)13-6-2-1-3-7-13/h1-10H,11H2
InChIKeyHYIILAIRILILNO-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.62
Rot. Bonds3

About 1-(benzenesulfonyl)-4-(chloromethyl)indole

1-(benzenesulfonyl)-4-(chloromethyl)indole (PubChem CID 118141510) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(chloromethyl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(chloromethyl)indole
PubChem CID118141510
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name1-(benzenesulfonyl)-4-(chloromethyl)indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(CCl)cccc21
InChIInChI=1S/C15H12ClNO2S/c16-11-12-5-4-8-15-14(12)9-10-17(15)20(18,19)13-6-2-1-3-7-13/h1-10H,11H2
InChIKeyHYIILAIRILILNO-UHFFFAOYSA-N
XLogP3.62
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.62
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-(Phenylsulfonyl)-1H-indole
CID 315017
1-Benzenesulfonyl-3-piperidin-3-yl-1H-indole
CID 9902533
N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2475352
Substituted phenylsulfonyltryptamine, 11j
CID 23655465
4-[3-(2-Dimethylamino-ethyl)-indole-1-sulfonyl]-phenylamine
CID 23757270
n1-(4-Aminobenzenesulfonyl)skatole
CID 10356663
N-benzenesulfonylgramine antagonist, 8
CID 11723168
1-(4-(methylsulfonyl)phenyl)-1H-indole
CID 11958319
1-(p-Toluenesulfonyl)tryptamine
CID 14571158
2-[1-(benzenesulfonyl)-1H-indol-3-yl]ethan-1-amine
CID 21071574
N-arenesulfonylindole antagonist, 10
CID 44263491
1-Benzenesulfonyl-3-piperidin-4-yl-1H-indole
CID 44388931

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(chloromethyl)indole?
The IUPAC name of 1-(benzenesulfonyl)-4-(chloromethyl)indole (CID 118141510) is 1-(benzenesulfonyl)-4-(chloromethyl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(chloromethyl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-(chloromethyl)indole is O=S(=O)(c1ccccc1)n1ccc2c(CCl)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-(chloromethyl)indole?
The InChIKey is HYIILAIRILILNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c16-11-12-5-4-8-15-14(12)9-10-17(15)20(18,19)13-6-2-1-3-7-13/h1-10H,11H2.
What are the key properties of 1-(benzenesulfonyl)-4-(chloromethyl)indole?
1-(benzenesulfonyl)-4-(chloromethyl)indole has a molecular weight of 305.79 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(chloromethyl)indole is sourced from PubChem (CID 118141510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).