4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid

C17H14N2O10S3 — CID 23335888

IUPAC4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc23)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H14N2O10S3/c18-9-1-3-12(16(7-9)32(27,28)29)17(20)19-14-5-6-15(31(24,25)26)11-4-2-10(8-13(11)14)30(21,22)23/h1-8H,18H2,(H,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyPSGGVWGOHNRTRV-UHFFFAOYSA-N
MW502.50 g/mol
LogP1.41
Rot. Bonds5

About 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid

4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid (PubChem CID 23335888) has the molecular formula C17H14N2O10S3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid.

Molecular Properties

Compound Name4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid
PubChem CID23335888
Molecular FormulaC17H14N2O10S3
Molecular Weight502.50 g/mol
Exact Mass501.98
IUPAC Name4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc23)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H14N2O10S3/c18-9-1-3-12(16(7-9)32(27,28)29)17(20)19-14-5-6-15(31(24,25)26)11-4-2-10(8-13(11)14)30(21,22)23/h1-8H,18H2,(H,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyPSGGVWGOHNRTRV-UHFFFAOYSA-N
XLogP1.41
TPSA218.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 51.41
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

CID 173442073
CID 173442073
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
8-[(2-amino-4-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57317566
tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate
CID 158915536
sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride
CID 54600931
8-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57243099
8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 122674674
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate
CID 158129218
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
5-[(2-amino-5-methylbenzoyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
CID 57168080
5-amino-2-benzamidobenzenesulfonic acid
CID 19865734

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid?
The IUPAC name of 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid (CID 23335888) is 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid.
What is the SMILES notation for 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid?
The canonical SMILES for 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid is Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc23)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid?
The InChIKey is PSGGVWGOHNRTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O10S3/c18-9-1-3-12(16(7-9)32(27,28)29)17(20)19-14-5-6-15(31(24,25)26)11-4-2-10(8-13(11)14)30(21,22)23/h1-8H,18H2,(H,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid?
4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid has a molecular weight of 502.50 g/mol, XLogP of 1.41, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 23335888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).