2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid

C26H22N2O8S2 — CID 87174418

IUPAC2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid
SMILESCNc1ccc(-c2ccc(NC(=O)c3ccc4cc(C(C)=O)ccc4c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C26H22N2O8S2/c1-15(29)16-3-4-18-12-19(6-5-17(18)11-16)26(30)28-21-8-10-23(25(14-21)38(34,35)36)22-9-7-20(27-2)13-24(22)37(31,32)33/h3-14,27H,1-2H3,(H,28,30)(H,31,32,33)(H,34,35,36)
InChIKeyKFONYBXJXNPFNH-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.50
Rot. Bonds7

About 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid

2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid (PubChem CID 87174418) has the molecular formula C26H22N2O8S2 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid
PubChem CID87174418
Molecular FormulaC26H22N2O8S2
Molecular Weight554.60 g/mol
Exact Mass554.08
IUPAC Name2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid
SMILESCNc1ccc(-c2ccc(NC(=O)c3ccc4cc(C(C)=O)ccc4c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C26H22N2O8S2/c1-15(29)16-3-4-18-12-19(6-5-17(18)11-16)26(30)28-21-8-10-23(25(14-21)38(34,35)36)22-9-7-20(27-2)13-24(22)37(31,32)33/h3-14,27H,1-2H3,(H,28,30)(H,31,32,33)(H,34,35,36)
InChIKeyKFONYBXJXNPFNH-UHFFFAOYSA-N
XLogP4.50
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide
CID 157215025
2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide
CID 164984356
5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
CID 118861935
N-(3-acetylphenyl)naphthalene-2-carboxamide
CID 2274462
4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
CID 158960511
6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid
CID 58716216
5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid
CID 157149734
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
7-acetyl-N-(4-ethynylphenyl)naphthalene-2-carboxamide
CID 59326229
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
6-[(4-amino-3-methylbenzoyl)amino]-1-hydroxynaphthalene-2-sulfonic acid
CID 23348118
6-acetyl-N-[2-hydroxy-5-(methylamino)phenyl]naphthalene-1-carboxamide
CID 59310237

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid?
The IUPAC name of 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid (CID 87174418) is 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid.
What is the SMILES notation for 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid?
The canonical SMILES for 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid is CNc1ccc(-c2ccc(NC(=O)c3ccc4cc(C(C)=O)ccc4c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid?
The InChIKey is KFONYBXJXNPFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O8S2/c1-15(29)16-3-4-18-12-19(6-5-17(18)11-16)26(30)28-21-8-10-23(25(14-21)38(34,35)36)22-9-7-20(27-2)13-24(22)37(31,32)33/h3-14,27H,1-2H3,(H,28,30)(H,31,32,33)(H,34,35,36).
What are the key properties of 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid?
2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid has a molecular weight of 554.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid is sourced from PubChem (CID 87174418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).