methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate

C26H29NO5S — CID 91240763

IUPACmethyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate
SMILESCCCON(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1
InChIInChI=1S/C26H29NO5S/c1-5-17-32-27(22-13-11-21(12-14-22)20-9-7-6-8-10-20)33(29,30)23-15-16-24(19(2)3)25(18-23)26(28)31-4/h6-16,18-19H,5,17H2,1-4H3
InChIKeyCKQXIDPNHFURKO-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.80
Rot. Bonds9

About methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate

methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate (PubChem CID 91240763) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate
PubChem CID91240763
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Namemethyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate
SMILESCCCON(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1
InChIInChI=1S/C26H29NO5S/c1-5-17-32-27(22-13-11-21(12-14-22)20-9-7-6-8-10-20)33(29,30)23-15-16-24(19(2)3)25(18-23)26(28)31-4/h6-16,18-19H,5,17H2,1-4H3
InChIKeyCKQXIDPNHFURKO-UHFFFAOYSA-N
XLogP5.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate
CID 69235718
methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate
CID 90850772
methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
CID 91162561
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
CID 91097313
methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate
CID 102219452
methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate
CID 18937045
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 2-(butoxymethylamino)-4-phenylbenzoate
CID 146601065
methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
CID 91135602
methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
CID 172681586
2-hydroxy-5-[methoxy(phenyl)sulfamoyl]benzoic acid
CID 57476934

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate?
The IUPAC name of methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate (CID 91240763) is methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate is CCCON(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate?
The InChIKey is CKQXIDPNHFURKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-5-17-32-27(22-13-11-21(12-14-22)20-9-7-6-8-10-20)33(29,30)23-15-16-24(19(2)3)25(18-23)26(28)31-4/h6-16,18-19H,5,17H2,1-4H3.
What are the key properties of methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate?
methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate has a molecular weight of 467.59 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate is sourced from PubChem (CID 91240763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).