N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide

C18H14N2O4S — CID 6486633

IUPACN-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1cc(O)ccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C18H14N2O4S/c1-10-9-11(21)5-6-14(10)20-25(23,24)16-8-7-15-17-12(16)3-2-4-13(17)18(22)19-15/h2-9,20-21H,1H3,(H,19,22)
InChIKeyDFGKPMCPHHGNKD-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.22
Rot. Bonds3

About N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide

N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide (PubChem CID 6486633) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
PubChem CID6486633
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC NameN-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1cc(O)ccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C18H14N2O4S/c1-10-9-11(21)5-6-14(10)20-25(23,24)16-8-7-15-17-12(16)3-2-4-13(17)18(22)19-15/h2-9,20-21H,1H3,(H,19,22)
InChIKeyDFGKPMCPHHGNKD-UHFFFAOYSA-N
XLogP3.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-N-(2-hydroxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1094903
N-(4-methoxyphenyl)-4-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}benzamide
CID 1249036
2-oxo-N-(4-phenoxyphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1353440
2-(2-Oxo-1,2-dihydro-benzo[cd]indole-6-sulfonylamino)-benzoic acid
CID 1720676
N-(4-ethoxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1720683
4-((3-Aminobenzoyl)amino)-5-hydroxynaphthalene-1,7-disulphonic acid
CID 3018000
N-(2-hydroxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 726605
2-Hydroxy-5-(1-methyl-2-oxo-1,2-dihydro-benzo[cd]indole-6-sulfonylamino)-benzoic acid
CID 1094907
N-(2-methoxy-5-methylphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1188103
2-{Methyl[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}benzoic acid
CID 1652909
5-{[(1-Ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-2-hydroxybenzoic acid
CID 2219634
Isopropyl 4,4,4-trifluoro-2-(2-hydroxy-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}phenyl)-3-oxobutanoate
CID 2910949

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The IUPAC name of N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide (CID 6486633) is N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide is Cc1cc(O)ccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2.
What is the InChIKey of N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The InChIKey is DFGKPMCPHHGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-10-9-11(21)5-6-14(10)20-25(23,24)16-8-7-15-17-12(16)3-2-4-13(17)18(22)19-15/h2-9,20-21H,1H3,(H,19,22).
What are the key properties of N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide has a molecular weight of 354.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 6486633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).