(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C23H22ClN3O3S — CID 44591870

IUPAC(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-17-7-13-21(14-8-17)31(29,30)27-22(15-18-5-3-2-4-6-18)23(28)26-25-16-19-9-11-20(24)12-10-19/h2-14,16,22,27H,15H2,1H3,(H,26,28)/b25-16+/t22-/m0/s1
InChIKeyMYNBLXYCLGEETQ-LWROZRRASA-N
MW455.97 g/mol
LogP3.69
Rot. Bonds8

About (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 44591870) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID44591870
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-17-7-13-21(14-8-17)31(29,30)27-22(15-18-5-3-2-4-6-18)23(28)26-25-16-19-9-11-20(24)12-10-19/h2-14,16,22,27H,15H2,1H3,(H,26,28)/b25-16+/t22-/m0/s1
InChIKeyMYNBLXYCLGEETQ-LWROZRRASA-N
XLogP3.69
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 26299921
2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide
CID 3293837
2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 171981612
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 92645807
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 7030623
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-ethyl-3-phenylpropanamide
CID 41374224
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 3877256
N-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3335018
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 44591870) is (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is MYNBLXYCLGEETQ-LWROZRRASA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-17-7-13-21(14-8-17)31(29,30)27-22(15-18-5-3-2-4-6-18)23(28)26-25-16-19-9-11-20(24)12-10-19/h2-14,16,22,27H,15H2,1H3,(H,26,28)/b25-16+/t22-/m0/s1.
What are the key properties of (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 455.97 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 44591870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).