6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one

C26H22N2O3S — CID 15169680

IUPAC6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one
SMILESCCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C26H22N2O3S/c1-2-28(24-16-15-23-25-21(24)9-6-10-22(25)26(29)27-23)17-18-11-13-20(14-12-18)32(30,31)19-7-4-3-5-8-19/h3-16H,2,17H2,1H3,(H,27,29)
InChIKeySXPJTXMZJWXDHQ-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.26
Rot. Bonds6

About 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one

6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one (PubChem CID 15169680) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one
PubChem CID15169680
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one
SMILESCCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C26H22N2O3S/c1-2-28(24-16-15-23-25-21(24)9-6-10-22(25)26(29)27-23)17-18-11-13-20(14-12-18)32(30,31)19-7-4-3-5-8-19/h3-16H,2,17H2,1H3,(H,27,29)
InChIKeySXPJTXMZJWXDHQ-UHFFFAOYSA-N
XLogP5.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one (CID 15169680) is 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one is CCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2.
What is the InChIKey of 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one?
The InChIKey is SXPJTXMZJWXDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-2-28(24-16-15-23-25-21(24)9-6-10-22(25)26(29)27-23)17-18-11-13-20(14-12-18)32(30,31)19-7-4-3-5-8-19/h3-16H,2,17H2,1H3,(H,27,29).
What are the key properties of 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one?
6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one has a molecular weight of 442.54 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(benzenesulfonyl)phenyl]methyl-ethylamino]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 15169680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).