(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate

C17H19NO4S — CID 18134771

IUPAC(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
SMILESCc1cccc(OC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)c1
InChIInChI=1S/C17H19NO4S/c1-12(2)18-23(20,21)16-9-7-14(8-10-16)17(19)22-15-6-4-5-13(3)11-15/h4-12,18H,1-3H3
InChIKeySVPBMBVSUSVPRO-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.90
Rot. Bonds5

About (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate

(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate (PubChem CID 18134771) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
PubChem CID18134771
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
SMILESCc1cccc(OC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)c1
InChIInChI=1S/C17H19NO4S/c1-12(2)18-23(20,21)16-9-7-14(8-10-16)17(19)22-15-6-4-5-13(3)11-15/h4-12,18H,1-3H3
InChIKeySVPBMBVSUSVPRO-UHFFFAOYSA-N
XLogP2.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 55642965
(3-methylphenyl) 4-methylsulfonylbenzoate
CID 26097547
(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16592113
2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
CID 7829861
N-[2-(3-methylanilino)-2-oxoethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 9038896
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 35607726
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
(4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16594825
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
CID 17443994
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
4-(2-methylpropanoyl)-N-propan-2-ylbenzenesulfonamide
CID 82164855

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate (CID 18134771) is (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate is Cc1cccc(OC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)c1.
What is the InChIKey of (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is SVPBMBVSUSVPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12(2)18-23(20,21)16-9-7-14(8-10-16)17(19)22-15-6-4-5-13(3)11-15/h4-12,18H,1-3H3.
What are the key properties of (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?
(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 333.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 18134771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).