(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C24H23N3O5S — CID 44592524

IUPAC(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23N3O5S/c1-17-7-10-20(11-8-17)33(29,30)27-21(13-18-5-3-2-4-6-18)24(28)26-25-15-19-9-12-22-23(14-19)32-16-31-22/h2-12,14-15,21,27H,13,16H2,1H3,(H,26,28)/b25-15+/t21-/m0/s1
InChIKeyRLAGHEHNXGHJGK-XAOCGEIJSA-N
MW465.53 g/mol
LogP2.76
Rot. Bonds8

About (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 44592524) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID44592524
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23N3O5S/c1-17-7-10-20(11-8-17)33(29,30)27-21(13-18-5-3-2-4-6-18)24(28)26-25-15-19-9-12-22-23(14-19)32-16-31-22/h2-12,14-15,21,27H,13,16H2,1H3,(H,26,28)/b25-15+/t21-/m0/s1
InChIKeyRLAGHEHNXGHJGK-XAOCGEIJSA-N
XLogP2.76
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 44592524) is (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is RLAGHEHNXGHJGK-XAOCGEIJSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-17-7-10-20(11-8-17)33(29,30)27-21(13-18-5-3-2-4-6-18)24(28)26-25-15-19-9-12-22-23(14-19)32-16-31-22/h2-12,14-15,21,27H,13,16H2,1H3,(H,26,28)/b25-15+/t21-/m0/s1.
What are the key properties of (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 465.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 44592524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).