3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid

C19H18N2O7S2 — CID 19987122

IUPAC3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid
SMILESCCC(=O)Nc1ccc2c(NS(=O)(=O)c3cccc(S(=O)(=O)O)c3)cccc2c1O
InChIInChI=1S/C19H18N2O7S2/c1-2-18(22)20-17-10-9-14-15(19(17)23)7-4-8-16(14)21-29(24,25)12-5-3-6-13(11-12)30(26,27)28/h3-11,21,23H,2H2,1H3,(H,20,22)(H,26,27,28)
InChIKeyWPVJRYPTCZHUMY-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.94
Rot. Bonds6

About 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid

3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid (PubChem CID 19987122) has the molecular formula C19H18N2O7S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid
PubChem CID19987122
Molecular FormulaC19H18N2O7S2
Molecular Weight450.49 g/mol
Exact Mass450.06
IUPAC Name3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid
SMILESCCC(=O)Nc1ccc2c(NS(=O)(=O)c3cccc(S(=O)(=O)O)c3)cccc2c1O
InChIInChI=1S/C19H18N2O7S2/c1-2-18(22)20-17-10-9-14-15(19(17)23)7-4-8-16(14)21-29(24,25)12-5-3-6-13(11-12)30(26,27)28/h3-11,21,23H,2H2,1H3,(H,20,22)(H,26,27,28)
InChIKeyWPVJRYPTCZHUMY-UHFFFAOYSA-N
XLogP2.94
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride
CID 57071589
N-(5-hydroxynaphthalen-1-yl)propanamide
CID 12882754
3,5-dichloro-N-(5-propanoylnaphthalen-1-yl)benzenesulfonamide
CID 58496889
N-[5-(benzenesulfonamido)naphthalen-1-yl]benzenesulfonamide
CID 3389796
N-(3-chloro-2-hydroxyphenyl)propanamide
CID 11206429
5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674287
8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314479
8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314360
CID 173174462
CID 173174462
8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 154373484
3-methoxy-N-[4-[(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 122194678
3-N-naphthalen-1-ylbenzene-1,3-disulfonamide
CID 30285558

Frequently Asked Questions

What is the IUPAC name of 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid?
The IUPAC name of 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid (CID 19987122) is 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid?
The canonical SMILES for 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid is CCC(=O)Nc1ccc2c(NS(=O)(=O)c3cccc(S(=O)(=O)O)c3)cccc2c1O.
What is the InChIKey of 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid?
The InChIKey is WPVJRYPTCZHUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S2/c1-2-18(22)20-17-10-9-14-15(19(17)23)7-4-8-16(14)21-29(24,25)12-5-3-6-13(11-12)30(26,27)28/h3-11,21,23H,2H2,1H3,(H,20,22)(H,26,27,28).
What are the key properties of 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid?
3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid has a molecular weight of 450.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid is sourced from PubChem (CID 19987122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).