6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one

C22H21N3O4S — CID 1159974

IUPAC6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIInChI=1S/C22H21N3O4S/c1-29-19-8-3-2-7-18(19)24-11-13-25(14-12-24)30(27,28)20-10-9-17-21-15(20)5-4-6-16(21)22(26)23-17/h2-10H,11-14H2,1H3,(H,23,26)
InChIKeyAIBYKAXIIOUMPU-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.92
Rot. Bonds4

About 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one

6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one (PubChem CID 1159974) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one
PubChem CID1159974
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIInChI=1S/C22H21N3O4S/c1-29-19-8-3-2-7-18(19)24-11-13-25(14-12-24)30(27,28)20-10-9-17-21-15(20)5-4-6-16(21)22(26)23-17/h2-10H,11-14H2,1H3,(H,23,26)
InChIKeyAIBYKAXIIOUMPU-UHFFFAOYSA-N
XLogP2.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one (CID 1159974) is 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one is COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1.
What is the InChIKey of 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one?
The InChIKey is AIBYKAXIIOUMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-29-19-8-3-2-7-18(19)24-11-13-25(14-12-24)30(27,28)20-10-9-17-21-15(20)5-4-6-16(21)22(26)23-17/h2-10H,11-14H2,1H3,(H,23,26).
What are the key properties of 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one?
6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one has a molecular weight of 423.49 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 1159974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).