6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole

C22H21BrN4O2S — CID 71221261

IUPAC6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole
SMILESO=S(=O)(Cc1ccc2[nH]c3ncc(Br)c(N4CCNCC4)c3c2c1)c1ccccc1
InChIInChI=1S/C22H21BrN4O2S/c23-18-13-25-22-20(21(18)27-10-8-24-9-11-27)17-12-15(6-7-19(17)26-22)14-30(28,29)16-4-2-1-3-5-16/h1-7,12-13,24H,8-11,14H2,(H,25,26)
InChIKeyOKIABAQNRUJLRT-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.86
Rot. Bonds4

About 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole

6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole (PubChem CID 71221261) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole
PubChem CID71221261
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC Name6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole
SMILESO=S(=O)(Cc1ccc2[nH]c3ncc(Br)c(N4CCNCC4)c3c2c1)c1ccccc1
InChIInChI=1S/C22H21BrN4O2S/c23-18-13-25-22-20(21(18)27-10-8-24-9-11-27)17-12-15(6-7-19(17)26-22)14-30(28,29)16-4-2-1-3-5-16/h1-7,12-13,24H,8-11,14H2,(H,25,26)
InChIKeyOKIABAQNRUJLRT-UHFFFAOYSA-N
XLogP3.86
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole?
The IUPAC name of 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole (CID 71221261) is 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole?
The canonical SMILES for 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole is O=S(=O)(Cc1ccc2[nH]c3ncc(Br)c(N4CCNCC4)c3c2c1)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole?
The InChIKey is OKIABAQNRUJLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c23-18-13-25-22-20(21(18)27-10-8-24-9-11-27)17-12-15(6-7-19(17)26-22)14-30(28,29)16-4-2-1-3-5-16/h1-7,12-13,24H,8-11,14H2,(H,25,26).
What are the key properties of 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole?
6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole has a molecular weight of 485.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-3-bromo-4-piperazin-1-yl-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 71221261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).