8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid

C17H16N2O11S4 — CID 86736546

IUPAC8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid
SMILESCc1cc(N)ccc1S(=O)(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12
InChIInChI=1S/C17H16N2O11S4/c1-9-4-11(18)2-3-15(9)31(20,21)19-14-7-12(32(22,23)24)5-10-6-13(33(25,26)27)8-16(17(10)14)34(28,29)30/h2-8,19H,18H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyKDGNWJZFAOQELZ-UHFFFAOYSA-N
MW552.59 g/mol
LogP1.27
Rot. Bonds6

About 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid

8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid (PubChem CID 86736546) has the molecular formula C17H16N2O11S4 and a molecular weight of 552.59 g/mol. Its IUPAC name is 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid
PubChem CID86736546
Molecular FormulaC17H16N2O11S4
Molecular Weight552.59 g/mol
Exact Mass551.96
IUPAC Name8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid
SMILESCc1cc(N)ccc1S(=O)(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12
InChIInChI=1S/C17H16N2O11S4/c1-9-4-11(18)2-3-15(9)31(20,21)19-14-7-12(32(22,23)24)5-10-6-13(33(25,26)27)8-16(17(10)14)34(28,29)30/h2-8,19H,18H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyKDGNWJZFAOQELZ-UHFFFAOYSA-N
XLogP1.27
TPSA235.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 51.27
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

8-[(4-aminophenyl)methylamino]naphthalene-1,3,6-trisulfonic acid
CID 89206086
2-[(4-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 71439747
N-(4-amino-2-methylphenyl)-2,4-dimethylbenzenesulfonamide
CID 43120010
4-amino-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 43257739
8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335189
N-(5-amino-2-fluorophenyl)-4-chloro-2-methylbenzenesulfonamide
CID 43604953
8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332445
4-amino-2-methyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 43258274
4-amino-2-methyl-N-(2,3,5-trifluorophenyl)benzenesulfonamide
CID 62809289
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
N-(4-amino-2-methylphenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996447
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435

Frequently Asked Questions

What is the IUPAC name of 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid (CID 86736546) is 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid is Cc1cc(N)ccc1S(=O)(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.
What is the InChIKey of 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid?
The InChIKey is KDGNWJZFAOQELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O11S4/c1-9-4-11(18)2-3-15(9)31(20,21)19-14-7-12(32(22,23)24)5-10-6-13(33(25,26)27)8-16(17(10)14)34(28,29)30/h2-8,19H,18H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid?
8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 552.59 g/mol, XLogP of 1.27, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 86736546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).