4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate

C16H15N2O5S- — CID 7263206

IUPAC4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)NCCCC(=O)[O-])ccc1c23
InChIInChI=1S/C16H16N2O5S/c1-18-12-7-8-13(24(22,23)17-9-3-6-14(19)20)10-4-2-5-11(15(10)12)16(18)21/h2,4-5,7-8,17H,3,6,9H2,1H3,(H,19,20)/p-1
InChIKeyFQFFNXBITSXSFI-UHFFFAOYSA-M
MW347.37 g/mol
LogP0.24
Rot. Bonds6

About 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate

4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate (PubChem CID 7263206) has the molecular formula C16H15N2O5S- and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Name4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate
PubChem CID7263206
Molecular FormulaC16H15N2O5S-
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)NCCCC(=O)[O-])ccc1c23
InChIInChI=1S/C16H16N2O5S/c1-18-12-7-8-13(24(22,23)17-9-3-6-14(19)20)10-4-2-5-11(15(10)12)16(18)21/h2,4-5,7-8,17H,3,6,9H2,1H3,(H,19,20)/p-1
InChIKeyFQFFNXBITSXSFI-UHFFFAOYSA-M
XLogP0.24
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate?
The IUPAC name of 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate (CID 7263206) is 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate.
What is the SMILES notation for 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate?
The canonical SMILES for 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate is CN1C(=O)c2cccc3c(S(=O)(=O)NCCCC(=O)[O-])ccc1c23.
What is the InChIKey of 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate?
The InChIKey is FQFFNXBITSXSFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2O5S/c1-18-12-7-8-13(24(22,23)17-9-3-6-14(19)20)10-4-2-5-11(15(10)12)16(18)21/h2,4-5,7-8,17H,3,6,9H2,1H3,(H,19,20)/p-1.
What are the key properties of 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate?
4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate has a molecular weight of 347.37 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate is sourced from PubChem (CID 7263206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).