5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid

C25H20N2O5S — CID 141031698

IUPAC5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)ccc34)c2)cc1
InChIInChI=1S/C25H20N2O5S/c1-16-8-10-17(11-9-16)24(28)26-20-6-2-5-19(14-20)25(29)27-23-7-3-4-18-15-21(33(30,31)32)12-13-22(18)23/h2-15H,1H3,(H,26,28)(H,27,29)(H,30,31,32)
InChIKeyQBJTVVQPZQXVND-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.90
Rot. Bonds5

About 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid

5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 141031698) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
PubChem CID141031698
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)ccc34)c2)cc1
InChIInChI=1S/C25H20N2O5S/c1-16-8-10-17(11-9-16)24(28)26-20-6-2-5-19(14-20)25(29)27-23-7-3-4-18-15-21(33(30,31)32)12-13-22(18)23/h2-15H,1H3,(H,26,28)(H,27,29)(H,30,31,32)
InChIKeyQBJTVVQPZQXVND-UHFFFAOYSA-N
XLogP4.90
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031689
5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031696
5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031705
5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031709
5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20564527
3-[(4-methylphenyl)sulfonylamino]-N-naphthalen-2-ylbenzamide
CID 9412821
6-hydroxy-5-[[3-[[2-[3-[(2-hydroxy-6-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312732
ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
CID 163232972
4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248690
4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248693
7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 11788083
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid (CID 141031698) is 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid is Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)ccc34)c2)cc1.
What is the InChIKey of 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
The InChIKey is QBJTVVQPZQXVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-16-8-10-17(11-9-16)24(28)26-20-6-2-5-19(14-20)25(29)27-23-7-3-4-18-15-21(33(30,31)32)12-13-22(18)23/h2-15H,1H3,(H,26,28)(H,27,29)(H,30,31,32).
What are the key properties of 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 460.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 141031698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).