5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid

C39H27N3O6S — CID 141031705

IUPAC5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cc(C(=O)Nc2cccc3ccccc23)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1)c1ccc2ccccc2c1
InChIInChI=1S/C39H27N3O6S/c43-37(28-16-15-24-7-1-2-9-26(24)19-28)40-31-21-29(38(44)41-35-13-5-10-25-8-3-4-12-33(25)35)20-30(22-31)39(45)42-36-14-6-11-27-23-32(49(46,47)48)17-18-34(27)36/h1-23H,(H,40,43)(H,41,44)(H,42,45)(H,46,47,48)
InChIKeyDNSJDHWZYFUKQR-UHFFFAOYSA-N
MW665.73 g/mol
LogP8.15
Rot. Bonds7

About 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid

5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 141031705) has the molecular formula C39H27N3O6S and a molecular weight of 665.73 g/mol. Its IUPAC name is 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid
PubChem CID141031705
Molecular FormulaC39H27N3O6S
Molecular Weight665.73 g/mol
Exact Mass665.16
IUPAC Name5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cc(C(=O)Nc2cccc3ccccc23)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1)c1ccc2ccccc2c1
InChIInChI=1S/C39H27N3O6S/c43-37(28-16-15-24-7-1-2-9-26(24)19-28)40-31-21-29(38(44)41-35-13-5-10-25-8-3-4-12-33(25)35)20-30(22-31)39(45)42-36-14-6-11-27-23-32(49(46,47)48)17-18-34(27)36/h1-23H,(H,40,43)(H,41,44)(H,42,45)(H,46,47,48)
InChIKeyDNSJDHWZYFUKQR-UHFFFAOYSA-N
XLogP8.15
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031698
5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031689
5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031709
5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031696
5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20564527
5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20605078
CID 87246277
CID 87246277
6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid
CID 58716216
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
N-(1,2-dihydroacenaphthylen-5-yl)naphthalene-2-carboxamide
CID 5070082
ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
CID 163232972
N-naphthalen-1-yl-4-propan-2-ylsulfonylbenzamide
CID 41148682

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid (CID 141031705) is 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid is O=C(Nc1cc(C(=O)Nc2cccc3ccccc23)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1)c1ccc2ccccc2c1.
What is the InChIKey of 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid?
The InChIKey is DNSJDHWZYFUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3O6S/c43-37(28-16-15-24-7-1-2-9-26(24)19-28)40-31-21-29(38(44)41-35-13-5-10-25-8-3-4-12-33(25)35)20-30(22-31)39(45)42-36-14-6-11-27-23-32(49(46,47)48)17-18-34(27)36/h1-23H,(H,40,43)(H,41,44)(H,42,45)(H,46,47,48).
What are the key properties of 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid?
5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 665.73 g/mol, XLogP of 8.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 141031705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).