[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate

C20H19NO5S2 — CID 23206315

IUPAC[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)cc(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C20H19NO5S2/c1-15-8-10-19(11-9-15)27(22,23)21-17-12-16(2)13-18(14-17)26-28(24,25)20-6-4-3-5-7-20/h3-14,21H,1-2H3
InChIKeyRUHLFOYOSNLHQI-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.87
Rot. Bonds6

About [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate

[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate (PubChem CID 23206315) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate
PubChem CID23206315
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)cc(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C20H19NO5S2/c1-15-8-10-19(11-9-15)27(22,23)21-17-12-16(2)13-18(14-17)26-28(24,25)20-6-4-3-5-7-20/h3-14,21H,1-2H3
InChIKeyRUHLFOYOSNLHQI-UHFFFAOYSA-N
XLogP3.87
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
CID 20705329
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
N-(3-chloro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 54422593
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
N-(3,5-dimethylphenyl)naphthalene-2-sulfonamide
CID 874153
[4-(phenylsulfamoyl)phenyl] 4-hydroxybenzenesulfonate
CID 11384184
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate?
The IUPAC name of [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate (CID 23206315) is [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate.
What is the SMILES notation for [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate?
The canonical SMILES for [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate is Cc1ccc(S(=O)(=O)Nc2cc(C)cc(OS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate?
The InChIKey is RUHLFOYOSNLHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-15-8-10-19(11-9-15)27(22,23)21-17-12-16(2)13-18(14-17)26-28(24,25)20-6-4-3-5-7-20/h3-14,21H,1-2H3.
What are the key properties of [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate?
[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate has a molecular weight of 417.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate is sourced from PubChem (CID 23206315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).