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

C24H17ClN2O5S — CID 141031689

IUPAC5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1)c1cccc(Cl)c1
InChIInChI=1S/C24H17ClN2O5S/c25-18-7-1-5-16(12-18)23(28)26-19-8-2-6-17(13-19)24(29)27-22-9-3-4-15-14-20(33(30,31)32)10-11-21(15)22/h1-14H,(H,26,28)(H,27,29)(H,30,31,32)
InChIKeyXICXKDQAFGJZEA-UHFFFAOYSA-N
MW480.93 g/mol
LogP5.24
Rot. Bonds5

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

5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 141031689) has the molecular formula C24H17ClN2O5S and a molecular weight of 480.93 g/mol. Its IUPAC name is 5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
PubChem CID141031689
Molecular FormulaC24H17ClN2O5S
Molecular Weight480.93 g/mol
Exact Mass480.05
IUPAC Name5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1)c1cccc(Cl)c1
InChIInChI=1S/C24H17ClN2O5S/c25-18-7-1-5-16(12-18)23(28)26-19-8-2-6-17(13-19)24(29)27-22-9-3-4-15-14-20(33(30,31)32)10-11-21(15)22/h1-14H,(H,26,28)(H,27,29)(H,30,31,32)
InChIKeyXICXKDQAFGJZEA-UHFFFAOYSA-N
XLogP5.24
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.24
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-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031698
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-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20564527
5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031709
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoate
CID 3383614
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
3-chloro-N-(3-sulfamoylphenyl)benzamide
CID 26580558
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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid (CID 141031689) is 5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid is O=C(Nc1cccc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1)c1cccc(Cl)c1.
What is the InChIKey of 5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
The InChIKey is XICXKDQAFGJZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5S/c25-18-7-1-5-16(12-18)23(28)26-19-8-2-6-17(13-19)24(29)27-22-9-3-4-15-14-20(33(30,31)32)10-11-21(15)22/h1-14H,(H,26,28)(H,27,29)(H,30,31,32).
What are the key properties of 5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 480.93 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 141031689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).