1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole

C16H13Cl2NO2S — CID 10428188

IUPAC1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
SMILESO=S(=O)(c1ccccc1)n1c(CCl)c(CCl)c2ccccc21
InChIInChI=1S/C16H13Cl2NO2S/c17-10-14-13-8-4-5-9-15(13)19(16(14)11-18)22(20,21)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyVDMPZEKZFONXDG-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.36
Rot. Bonds4

About 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole

1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole (PubChem CID 10428188) has the molecular formula C16H13Cl2NO2S and a molecular weight of 354.26 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
PubChem CID10428188
Molecular FormulaC16H13Cl2NO2S
Molecular Weight354.26 g/mol
Exact Mass353.00
IUPAC Name1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
SMILESO=S(=O)(c1ccccc1)n1c(CCl)c(CCl)c2ccccc21
InChIInChI=1S/C16H13Cl2NO2S/c17-10-14-13-8-4-5-9-15(13)19(16(14)11-18)22(20,21)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyVDMPZEKZFONXDG-UHFFFAOYSA-N
XLogP4.36
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.36
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-(benzenesulfonyl)-2-chloro-3-ethylindole
CID 14416105
1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride
CID 88924851
1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile
CID 86057348
1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
CID 67280780
1-(benzenesulfonyl)-2-(chloromethyl)indole
CID 18925433
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole
CID 25242898
9-(benzenesulfonyl)carbazole-4-carbaldehyde
CID 14594814
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
1-(benzenesulfonyl)-3-chloroindole-2-carboxamide
CID 133055740
1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid
CID 87784362
CID 88904816
CID 88904816

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole?
The IUPAC name of 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole (CID 10428188) is 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole is O=S(=O)(c1ccccc1)n1c(CCl)c(CCl)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole?
The InChIKey is VDMPZEKZFONXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2S/c17-10-14-13-8-4-5-9-15(13)19(16(14)11-18)22(20,21)12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole?
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole has a molecular weight of 354.26 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole is sourced from PubChem (CID 10428188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).