8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid

C17H14N2O13S4 — CID 23335189

IUPAC8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12
InChIInChI=1S/C17H14N2O13S4/c1-9-6-10(19(20)21)2-4-14(9)33(22,23)18-13-3-5-15(35(27,28)29)12-7-11(34(24,25)26)8-16(17(12)13)36(30,31)32/h2-8,18H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyLAIMFGYVXLWGFR-UHFFFAOYSA-N
MW582.57 g/mol
LogP1.60
Rot. Bonds7

About 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid

8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid (PubChem CID 23335189) has the molecular formula C17H14N2O13S4 and a molecular weight of 582.57 g/mol. Its IUPAC name is 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
PubChem CID23335189
Molecular FormulaC17H14N2O13S4
Molecular Weight582.57 g/mol
Exact Mass581.94
IUPAC Name8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12
InChIInChI=1S/C17H14N2O13S4/c1-9-6-10(19(20)21)2-4-14(9)33(22,23)18-13-3-5-15(35(27,28)29)12-7-11(34(24,25)26)8-16(17(12)13)36(30,31)32/h2-8,18H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyLAIMFGYVXLWGFR-UHFFFAOYSA-N
XLogP1.60
TPSA252.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.57
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 23346030
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
CID 54062836
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-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332445
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332438
8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid
CID 86736546
N-(2-fluoro-5-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22774503
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid (CID 23335189) is 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.
What is the InChIKey of 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is LAIMFGYVXLWGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O13S4/c1-9-6-10(19(20)21)2-4-14(9)33(22,23)18-13-3-5-15(35(27,28)29)12-7-11(34(24,25)26)8-16(17(12)13)36(30,31)32/h2-8,18H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 582.57 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 23335189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).