8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

C23H18N2O10S3 — CID 122674674

IUPAC8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESNc1ccc(-c2ccccc2C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C23H18N2O10S3/c24-14-7-5-13(6-8-14)16-3-1-2-4-17(16)23(26)25-19-9-10-20(37(30,31)32)18-11-15(36(27,28)29)12-21(22(18)19)38(33,34)35/h1-12H,24H2,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKeyPKJMUUVTSIEYHI-UHFFFAOYSA-N
MW578.60 g/mol
LogP3.08
Rot. Bonds6

About 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (PubChem CID 122674674) has the molecular formula C23H18N2O10S3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
PubChem CID122674674
Molecular FormulaC23H18N2O10S3
Molecular Weight578.60 g/mol
Exact Mass578.01
IUPAC Name8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESNc1ccc(-c2ccccc2C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C23H18N2O10S3/c24-14-7-5-13(6-8-14)16-3-1-2-4-17(16)23(26)25-19-9-10-20(37(30,31)32)18-11-15(36(27,28)29)12-21(22(18)19)38(33,34)35/h1-12H,24H2,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKeyPKJMUUVTSIEYHI-UHFFFAOYSA-N
XLogP3.08
TPSA218.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441698
8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid
CID 22756246
8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332445
4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid
CID 23335888
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 11498149
tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate
CID 158915536
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (CID 122674674) is 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is Nc1ccc(-c2ccccc2C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1.
What is the InChIKey of 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is PKJMUUVTSIEYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O10S3/c24-14-7-5-13(6-8-14)16-3-1-2-4-17(16)23(26)25-19-9-10-20(37(30,31)32)18-11-15(36(27,28)29)12-21(22(18)19)38(33,34)35/h1-12H,24H2,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35).
What are the key properties of 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 578.60 g/mol, XLogP of 3.08, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 122674674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).