N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide

C26H32N4O3S — CID 42824502

IUPACN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
SMILESC=CCn1c(CN(CCN(C)C)C(=O)Cc2ccccc2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H32N4O3S/c1-4-15-30-24(19-27-26(30)34(32,33)21-23-13-9-6-10-14-23)20-29(17-16-28(2)3)25(31)18-22-11-7-5-8-12-22/h4-14,19H,1,15-18,20-21H2,2-3H3
InChIKeyOLCHFKNESHRGOH-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.18
Rot. Bonds12

About N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide

N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide (PubChem CID 42824502) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
PubChem CID42824502
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC NameN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
SMILESC=CCn1c(CN(CCN(C)C)C(=O)Cc2ccccc2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H32N4O3S/c1-4-15-30-24(19-27-26(30)34(32,33)21-23-13-9-6-10-14-23)20-29(17-16-28(2)3)25(31)18-22-11-7-5-8-12-22/h4-14,19H,1,15-18,20-21H2,2-3H3
InChIKeyOLCHFKNESHRGOH-UHFFFAOYSA-N
XLogP3.18
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide?
The IUPAC name of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide (CID 42824502) is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide.
What is the SMILES notation for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide?
The canonical SMILES for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide is C=CCn1c(CN(CCN(C)C)C(=O)Cc2ccccc2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide?
The InChIKey is OLCHFKNESHRGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-4-15-30-24(19-27-26(30)34(32,33)21-23-13-9-6-10-14-23)20-29(17-16-28(2)3)25(31)18-22-11-7-5-8-12-22/h4-14,19H,1,15-18,20-21H2,2-3H3.
What are the key properties of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide?
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide has a molecular weight of 480.63 g/mol, XLogP of 3.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide is sourced from PubChem (CID 42824502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).