5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid

C28H21N3O8S2 — CID 20605078

IUPAC5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESNc1cc(C(=O)Nc2cccc3cc(SOOO)ccc23)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1
InChIInChI=1S/C28H21N3O8S2/c29-20-12-18(27(32)30-25-5-1-3-16-14-21(40-39-38-34)7-9-23(16)25)11-19(13-20)28(33)31-26-6-2-4-17-15-22(41(35,36)37)8-10-24(17)26/h1-15,34H,29H2,(H,30,32)(H,31,33)(H,35,36,37)
InChIKeyADDYVWLYWTUOIZ-UHFFFAOYSA-N
MW591.62 g/mol
LogP5.75
Rot. Bonds8

About 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid

5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 20605078) has the molecular formula C28H21N3O8S2 and a molecular weight of 591.62 g/mol. Its IUPAC name is 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
PubChem CID20605078
Molecular FormulaC28H21N3O8S2
Molecular Weight591.62 g/mol
Exact Mass591.08
IUPAC Name5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESNc1cc(C(=O)Nc2cccc3cc(SOOO)ccc23)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1
InChIInChI=1S/C28H21N3O8S2/c29-20-12-18(27(32)30-25-5-1-3-16-14-21(40-39-38-34)7-9-23(16)25)11-19(13-20)28(33)31-26-6-2-4-17-15-22(41(35,36)37)8-10-24(17)26/h1-15,34H,29H2,(H,30,32)(H,31,33)(H,35,36,37)
InChIKeyADDYVWLYWTUOIZ-UHFFFAOYSA-N
XLogP5.75
TPSA177.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid with MolForge

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Related Compounds

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
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031689
5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031698
5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 59940226
5-[(3-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348123
ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
CID 163232972
4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid
CID 23348088
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
CID 23335900
6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 21053607
5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031696

Frequently Asked Questions

What is the IUPAC name of 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid (CID 20605078) is 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid is Nc1cc(C(=O)Nc2cccc3cc(SOOO)ccc23)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1.
What is the InChIKey of 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid?
The InChIKey is ADDYVWLYWTUOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O8S2/c29-20-12-18(27(32)30-25-5-1-3-16-14-21(40-39-38-34)7-9-23(16)25)11-19(13-20)28(33)31-26-6-2-4-17-15-22(41(35,36)37)8-10-24(17)26/h1-15,34H,29H2,(H,30,32)(H,31,33)(H,35,36,37).
What are the key properties of 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid?
5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 591.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 20605078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).