3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole

C18H20N4O2S — CID 10405986

IUPAC3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole
SMILESCn1nc(S(=O)(=O)c2ccccc2)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/C18H20N4O2S/c1-21-17-8-7-14(22-11-9-19-10-12-22)13-16(17)18(20-21)25(23,24)15-5-3-2-4-6-15/h2-8,13,19H,9-12H2,1H3
InChIKeyRSVABANYROVMSW-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.82
Rot. Bonds3

About 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole

3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole (PubChem CID 10405986) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole
PubChem CID10405986
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole
SMILESCn1nc(S(=O)(=O)c2ccccc2)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/C18H20N4O2S/c1-21-17-8-7-14(22-11-9-19-10-12-22)13-16(17)18(20-21)25(23,24)15-5-3-2-4-6-15/h2-8,13,19H,9-12H2,1H3
InChIKeyRSVABANYROVMSW-UHFFFAOYSA-N
XLogP1.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole?
The IUPAC name of 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole (CID 10405986) is 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole.
What is the SMILES notation for 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole?
The canonical SMILES for 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole is Cn1nc(S(=O)(=O)c2ccccc2)c2cc(N3CCNCC3)ccc21.
What is the InChIKey of 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole?
The InChIKey is RSVABANYROVMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-21-17-8-7-14(22-11-9-19-10-12-22)13-16(17)18(20-21)25(23,24)15-5-3-2-4-6-15/h2-8,13,19H,9-12H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole?
3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole has a molecular weight of 356.45 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-methyl-5-piperazin-1-ylindazole is sourced from PubChem (CID 10405986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).