(2-phenylphenyl) 4-(propanoylamino)benzenesulfonate

C21H19NO4S — CID 60606362

IUPAC(2-phenylphenyl) 4-(propanoylamino)benzenesulfonate
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C21H19NO4S/c1-2-21(23)22-17-12-14-18(15-13-17)27(24,25)26-20-11-7-6-10-19(20)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,22,23)
InChIKeyJUAKTFDKASAFPF-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.47
Rot. Bonds6

About (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate

(2-phenylphenyl) 4-(propanoylamino)benzenesulfonate (PubChem CID 60606362) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate.

Molecular Properties

Compound Name(2-phenylphenyl) 4-(propanoylamino)benzenesulfonate
PubChem CID60606362
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name(2-phenylphenyl) 4-(propanoylamino)benzenesulfonate
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C21H19NO4S/c1-2-21(23)22-17-12-14-18(15-13-17)27(24,25)26-20-11-7-6-10-19(20)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,22,23)
InChIKeyJUAKTFDKASAFPF-UHFFFAOYSA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-phenylphenoxy)sulfonylbenzoate
CID 26526975
(2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate
CID 60606217
(2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate
CID 60588263
N-(3,4-diphenylphenyl)propanamide
CID 151136333
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-phenylbenzoate
CID 7229145
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
N-[4-[1-[(2-phenylphenyl)sulfonylamino]ethyl]phenyl]propanamide
CID 55681966
2-(2-phenylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 26252662
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
ethane;methane;N-phenylpropanamide
CID 159778408
[2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate
CID 123576121
N-(4-chlorophenyl)-2-(2-phenylphenoxy)acetamide
CID 7894368

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate?
The IUPAC name of (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate (CID 60606362) is (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate.
What is the SMILES notation for (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate?
The canonical SMILES for (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate is CCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate?
The InChIKey is JUAKTFDKASAFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-2-21(23)22-17-12-14-18(15-13-17)27(24,25)26-20-11-7-6-10-19(20)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,22,23).
What are the key properties of (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate?
(2-phenylphenyl) 4-(propanoylamino)benzenesulfonate has a molecular weight of 381.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 4-(propanoylamino)benzenesulfonate is sourced from PubChem (CID 60606362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).