1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole

C15H10BrClN2O4S — CID 66852734

IUPAC1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
SMILESO=[N+]([O-])c1ccc2c(c1)c(CCl)cn2S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H10BrClN2O4S/c16-13-3-1-2-4-15(13)24(22,23)18-9-10(8-17)12-7-11(19(20)21)5-6-14(12)18/h1-7,9H,8H2
InChIKeyRMZJZDJJBMRJKU-UHFFFAOYSA-N
MW429.68 g/mol
LogP4.29
Rot. Bonds4

About 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole

1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole (PubChem CID 66852734) has the molecular formula C15H10BrClN2O4S and a molecular weight of 429.68 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
PubChem CID66852734
Molecular FormulaC15H10BrClN2O4S
Molecular Weight429.68 g/mol
Exact Mass427.92
IUPAC Name1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
SMILESO=[N+]([O-])c1ccc2c(c1)c(CCl)cn2S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H10BrClN2O4S/c16-13-3-1-2-4-15(13)24(22,23)18-9-10(8-17)12-7-11(19(20)21)5-6-14(12)18/h1-7,9H,8H2
InChIKeyRMZJZDJJBMRJKU-UHFFFAOYSA-N
XLogP4.29
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole (CID 66852734) is 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole is O=[N+]([O-])c1ccc2c(c1)c(CCl)cn2S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole?
The InChIKey is RMZJZDJJBMRJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O4S/c16-13-3-1-2-4-15(13)24(22,23)18-9-10(8-17)12-7-11(19(20)21)5-6-14(12)18/h1-7,9H,8H2.
What are the key properties of 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole?
1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole has a molecular weight of 429.68 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole is sourced from PubChem (CID 66852734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).