5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one

C18H13NO3S — CID 22759555

IUPAC5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one
SMILESCc1ccc(S(=O)(=O)c2ccc3c4c(cccc24)NC3=O)cc1
InChIInChI=1S/C18H13NO3S/c1-11-5-7-12(8-6-11)23(21,22)16-10-9-14-17-13(16)3-2-4-15(17)19-18(14)20/h2-10H,1H3,(H,19,20)
InChIKeyHNVZUSSAPJVSCD-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.55
Rot. Bonds2

About 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one

5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one (PubChem CID 22759555) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one
PubChem CID22759555
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one
SMILESCc1ccc(S(=O)(=O)c2ccc3c4c(cccc24)NC3=O)cc1
InChIInChI=1S/C18H13NO3S/c1-11-5-7-12(8-6-11)23(21,22)16-10-9-14-17-13(16)3-2-4-15(17)19-18(14)20/h2-10H,1H3,(H,19,20)
InChIKeyHNVZUSSAPJVSCD-UHFFFAOYSA-N
XLogP3.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one (CID 22759555) is 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one is Cc1ccc(S(=O)(=O)c2ccc3c4c(cccc24)NC3=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one?
The InChIKey is HNVZUSSAPJVSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c1-11-5-7-12(8-6-11)23(21,22)16-10-9-14-17-13(16)3-2-4-15(17)19-18(14)20/h2-10H,1H3,(H,19,20).
What are the key properties of 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one?
5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one has a molecular weight of 323.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 22759555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).