ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate

C24H31NO6S — CID 53382853

IUPACditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO6S/c1-16-12-14-17(15-13-16)32(28,29)25-19-11-9-8-10-18(19)20(21(26)30-23(2,3)4)22(27)31-24(5,6)7/h8-15,20,25H,1-7H3
InChIKeyPAZBDIPBPIXOAR-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.56
Rot. Bonds6

About ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate

ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate (PubChem CID 53382853) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
PubChem CID53382853
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Nameditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO6S/c1-16-12-14-17(15-13-16)32(28,29)25-19-11-9-8-10-18(19)20(21(26)30-23(2,3)4)22(27)31-24(5,6)7/h8-15,20,25H,1-7H3
InChIKeyPAZBDIPBPIXOAR-UHFFFAOYSA-N
XLogP4.56
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate?
The IUPAC name of ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate (CID 53382853) is ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate is Cc1ccc(S(=O)(=O)Nc2ccccc2C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate?
The InChIKey is PAZBDIPBPIXOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-16-12-14-17(15-13-16)32(28,29)25-19-11-9-8-10-18(19)20(21(26)30-23(2,3)4)22(27)31-24(5,6)7/h8-15,20,25H,1-7H3.
What are the key properties of ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate?
ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate has a molecular weight of 461.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate is sourced from PubChem (CID 53382853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).