[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate

C20H19NO5S2 — CID 20705329

IUPAC[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C20H19NO5S2/c1-15-6-10-20(11-7-15)28(24,25)26-18-8-12-19(13-9-18)27(22,23)21-17-5-3-4-16(2)14-17/h3-14,21H,1-2H3
InChIKeyLUXGLHCVJBEAIL-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.87
Rot. Bonds6

About [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate

[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 20705329) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
PubChem CID20705329
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C20H19NO5S2/c1-15-6-10-20(11-7-15)28(24,25)26-18-8-12-19(13-9-18)27(22,23)21-17-5-3-4-16(2)14-17/h3-14,21H,1-2H3
InChIKeyLUXGLHCVJBEAIL-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-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate
CID 23206315
4-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112985985
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
N-[4-[4-[(3-methylphenyl)sulfamoyl]phenoxy]phenyl]acetamide
CID 20705319
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
N-(3-methylphenyl)naphthalene-2-sulfonamide
CID 965256
3-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 889782
[4-(phenylsulfamoyl)phenyl] 4-hydroxybenzenesulfonate
CID 11384184
4-(ethylamino)-N-(3-methylphenyl)benzenesulfonamide
CID 62148415
methyl 3-[4-[(3-methylphenyl)sulfamoyl]phenoxy]propanoate
CID 47062658
N-(3-methylphenyl)-3-[3-[(3-methylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 3091379

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate (CID 20705329) is [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1.
What is the InChIKey of [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is LUXGLHCVJBEAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-15-6-10-20(11-7-15)28(24,25)26-18-8-12-19(13-9-18)27(22,23)21-17-5-3-4-16(2)14-17/h3-14,21H,1-2H3.
What are the key properties of [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate?
[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate 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 [4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 20705329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).