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

C23H22N4O5S — CID 171981612

IUPAC2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N4O5S/c1-17-10-12-21(13-11-17)33(31,32)26-22(15-18-6-3-2-4-7-18)23(28)25-24-16-19-8-5-9-20(14-19)27(29)30/h2-14,16,22,26H,15H2,1H3,(H,25,28)/b24-16+
InChIKeyOBBAWFJDBQDLPJ-LFVJCYFKSA-N
MW466.52 g/mol
LogP2.94
Rot. Bonds9

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

2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide (PubChem CID 171981612) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide
PubChem CID171981612
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N4O5S/c1-17-10-12-21(13-11-17)33(31,32)26-22(15-18-6-3-2-4-7-18)23(28)25-24-16-19-8-5-9-20(14-19)27(29)30/h2-14,16,22,26H,15H2,1H3,(H,25,28)/b24-16+
InChIKeyOBBAWFJDBQDLPJ-LFVJCYFKSA-N
XLogP2.94
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 44591870
2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide
CID 5196252
(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
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 28541083
2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
N-benzyl-N'-[(E)-(3-nitrophenyl)methylideneamino]oxamide
CID 46741725
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide (CID 171981612) is 2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide?
The InChIKey is OBBAWFJDBQDLPJ-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-17-10-12-21(13-11-17)33(31,32)26-22(15-18-6-3-2-4-7-18)23(28)25-24-16-19-8-5-9-20(14-19)27(29)30/h2-14,16,22,26H,15H2,1H3,(H,25,28)/b24-16+.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide?
2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide has a molecular weight of 466.52 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 171981612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).