(3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C26H26BrN3O4S — CID 126009334

IUPAC(3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESC=CCOc1ccc(Br)cc1/C=N\NC(=O)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H26BrN3O4S/c1-3-15-34-25-14-11-22(27)16-21(25)18-28-29-26(31)17-24(20-7-5-4-6-8-20)30-35(32,33)23-12-9-19(2)10-13-23/h3-14,16,18,24,30H,1,15,17H2,2H3,(H,29,31)/b28-18-/t24-/m1/s1
InChIKeyPGLCKYCVTLJSHE-IVRBHCBNSA-N
MW556.48 g/mol
LogP4.88
Rot. Bonds11

About (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126009334) has the molecular formula C26H26BrN3O4S and a molecular weight of 556.48 g/mol. Its IUPAC name is (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID126009334
Molecular FormulaC26H26BrN3O4S
Molecular Weight556.48 g/mol
Exact Mass555.08
IUPAC Name(3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESC=CCOc1ccc(Br)cc1/C=N\NC(=O)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H26BrN3O4S/c1-3-15-34-25-14-11-22(27)16-21(25)18-28-29-26(31)17-24(20-7-5-4-6-8-20)30-35(32,33)23-12-9-19(2)10-13-23/h3-14,16,18,24,30H,1,15,17H2,2H3,(H,29,31)/b28-18-/t24-/m1/s1
InChIKeyPGLCKYCVTLJSHE-IVRBHCBNSA-N
XLogP4.88
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127509
(3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126008018
(3R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127559
(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 135905622
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126008949
4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 4287720
3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126341675
(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127465
(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126006070
(3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126006831
(3R)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126007459

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 126009334) is (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is C=CCOc1ccc(Br)cc1/C=N\NC(=O)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is PGLCKYCVTLJSHE-IVRBHCBNSA-N. The full InChI is InChI=1S/C26H26BrN3O4S/c1-3-15-34-25-14-11-22(27)16-21(25)18-28-29-26(31)17-24(20-7-5-4-6-8-20)30-35(32,33)23-12-9-19(2)10-13-23/h3-14,16,18,24,30H,1,15,17H2,2H3,(H,29,31)/b28-18-/t24-/m1/s1.
What are the key properties of (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 556.48 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126009334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).