4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide

C31H24N4O9S2 — CID 69015870

IUPAC4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide
SMILESCC(O)(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)c1ccc(C(=O)O)cc1.NS(=O)(=O)c1ccc2c3c(cccc13)NC2=O
InChIInChI=1S/C20H16N2O6S.C11H8N2O3S/c1-20(26,12-7-5-11(6-8-12)19(24)25)22-29(27,28)16-10-9-15-17-13(16)3-2-4-14(17)18(23)21-15;12-17(15,16)9-5-4-7-10-6(9)2-1-3-8(10)13-11(7)14/h2-10,22,26H,1H3,(H,21,23)(H,24,25);1-5H,(H,13,14)(H2,12,15,16)
InChIKeyCNLQZHWKZBCSHR-UHFFFAOYSA-N
MW660.69 g/mol
LogP3.30
Rot. Bonds6

About 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide

4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide (PubChem CID 69015870) has the molecular formula C31H24N4O9S2 and a molecular weight of 660.69 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide.

Molecular Properties

Compound Name4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide
PubChem CID69015870
Molecular FormulaC31H24N4O9S2
Molecular Weight660.69 g/mol
Exact Mass660.10
IUPAC Name4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide
SMILESCC(O)(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)c1ccc(C(=O)O)cc1.NS(=O)(=O)c1ccc2c3c(cccc13)NC2=O
InChIInChI=1S/C20H16N2O6S.C11H8N2O3S/c1-20(26,12-7-5-11(6-8-12)19(24)25)22-29(27,28)16-10-9-15-17-13(16)3-2-4-14(17)18(23)21-15;12-17(15,16)9-5-4-7-10-6(9)2-1-3-8(10)13-11(7)14/h2-10,22,26H,1H3,(H,21,23)(H,24,25);1-5H,(H,13,14)(H2,12,15,16)
InChIKeyCNLQZHWKZBCSHR-UHFFFAOYSA-N
XLogP3.30
TPSA222.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide?
The IUPAC name of 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide (CID 69015870) is 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide.
What is the SMILES notation for 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide?
The canonical SMILES for 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide is CC(O)(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)c1ccc(C(=O)O)cc1.NS(=O)(=O)c1ccc2c3c(cccc13)NC2=O.
What is the InChIKey of 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide?
The InChIKey is CNLQZHWKZBCSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S.C11H8N2O3S/c1-20(26,12-7-5-11(6-8-12)19(24)25)22-29(27,28)16-10-9-15-17-13(16)3-2-4-14(17)18(23)21-15;12-17(15,16)9-5-4-7-10-6(9)2-1-3-8(10)13-11(7)14/h2-10,22,26H,1H3,(H,21,23)(H,24,25);1-5H,(H,13,14)(H2,12,15,16).
What are the key properties of 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide?
4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide has a molecular weight of 660.69 g/mol, XLogP of 3.30, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]ethyl]benzoic acid;2-oxo-1H-benzo[cd]indole-5-sulfonamide is sourced from PubChem (CID 69015870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).