8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid

C16H14N2O11S4 — CID 23332445

IUPAC8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
SMILESNc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIInChI=1S/C16H14N2O11S4/c17-9-2-1-3-10(6-9)30(19,20)18-13-4-5-14(32(24,25)26)12-7-11(31(21,22)23)8-15(16(12)13)33(27,28)29/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyRQWLGLIMPYFKLP-UHFFFAOYSA-N
MW538.56 g/mol
LogP0.96
Rot. Bonds6

About 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid

8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid (PubChem CID 23332445) has the molecular formula C16H14N2O11S4 and a molecular weight of 538.56 g/mol. Its IUPAC name is 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
PubChem CID23332445
Molecular FormulaC16H14N2O11S4
Molecular Weight538.56 g/mol
Exact Mass537.95
IUPAC Name8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
SMILESNc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIInChI=1S/C16H14N2O11S4/c17-9-2-1-3-10(6-9)30(19,20)18-13-4-5-14(32(24,25)26)12-7-11(31(21,22)23)8-15(16(12)13)33(27,28)29/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyRQWLGLIMPYFKLP-UHFFFAOYSA-N
XLogP0.96
TPSA235.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
CID 19366271
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335188
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332438
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335189
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680
8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 122674674
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-aminobenzenesulfonic acid;azane
CID 173113808
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275

Frequently Asked Questions

What is the IUPAC name of 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid (CID 23332445) is 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid is Nc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1.
What is the InChIKey of 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is RQWLGLIMPYFKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O11S4/c17-9-2-1-3-10(6-9)30(19,20)18-13-4-5-14(32(24,25)26)12-7-11(31(21,22)23)8-15(16(12)13)33(27,28)29/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 538.56 g/mol, XLogP of 0.96, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 23332445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).