4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid

C20H15ClN2O5S — CID 166212231

IUPAC4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
SMILESCc1cc(Cl)cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c1C(=O)O
InChIInChI=1S/C20H15ClN2O5S/c1-10-8-11(21)9-14(17(10)20(25)26)22-29(27,28)16-7-6-15-18-12(16)4-3-5-13(18)19(24)23(15)2/h3-9,22H,1-2H3,(H,25,26)
InChIKeyQVSAGRWHIMCKPD-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.89
Rot. Bonds4

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

4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid (PubChem CID 166212231) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
PubChem CID166212231
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC Name4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
SMILESCc1cc(Cl)cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c1C(=O)O
InChIInChI=1S/C20H15ClN2O5S/c1-10-8-11(21)9-14(17(10)20(25)26)22-29(27,28)16-7-6-15-18-12(16)4-3-5-13(18)19(24)23(15)2/h3-9,22H,1-2H3,(H,25,26)
InChIKeyQVSAGRWHIMCKPD-UHFFFAOYSA-N
XLogP3.89
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid (CID 166212231) is 4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid is Cc1cc(Cl)cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c1C(=O)O.
What is the InChIKey of 4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
The InChIKey is QVSAGRWHIMCKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c1-10-8-11(21)9-14(17(10)20(25)26)22-29(27,28)16-7-6-15-18-12(16)4-3-5-13(18)19(24)23(15)2/h3-9,22H,1-2H3,(H,25,26).
What are the key properties of 4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid?
4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid has a molecular weight of 430.87 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 166212231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).