(E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C26H27BrN2O5S — CID 171352864

IUPAC(E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C26H27BrN2O5S/c1-33-24-14-8-20(17-25(24)34-2)9-15-26(30)28-18-22(16-19-6-4-3-5-7-19)29-35(31,32)23-12-10-21(27)11-13-23/h3-15,17,22,29H,16,18H2,1-2H3,(H,28,30)/b15-9+/t22-/m0/s1
InChIKeyIHHZYAJUAFGRKM-OZOJFGJPSA-N
MW559.48 g/mol
LogP4.19
Rot. Bonds11

About (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 171352864) has the molecular formula C26H27BrN2O5S and a molecular weight of 559.48 g/mol. Its IUPAC name is (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID171352864
Molecular FormulaC26H27BrN2O5S
Molecular Weight559.48 g/mol
Exact Mass558.08
IUPAC Name(E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C26H27BrN2O5S/c1-33-24-14-8-20(17-25(24)34-2)9-15-26(30)28-18-22(16-19-6-4-3-5-7-19)29-35(31,32)23-12-10-21(27)11-13-23/h3-15,17,22,29H,16,18H2,1-2H3,(H,28,30)/b15-9+/t22-/m0/s1
InChIKeyIHHZYAJUAFGRKM-OZOJFGJPSA-N
XLogP4.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide 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 (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 171352864) is (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is IHHZYAJUAFGRKM-OZOJFGJPSA-N. The full InChI is InChI=1S/C26H27BrN2O5S/c1-33-24-14-8-20(17-25(24)34-2)9-15-26(30)28-18-22(16-19-6-4-3-5-7-19)29-35(31,32)23-12-10-21(27)11-13-23/h3-15,17,22,29H,16,18H2,1-2H3,(H,28,30)/b15-9+/t22-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 559.48 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 171352864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).