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

C21H30N4O4S — CID 83283057

IUPACN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide
SMILESC=CCn1c(CN(CCN(C)C)C(=O)COC)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H30N4O4S/c1-5-11-25-19(15-24(13-12-23(2)3)20(26)16-29-4)14-22-21(25)30(27,28)17-18-9-7-6-8-10-18/h5-10,14H,1,11-13,15-17H2,2-4H3
InChIKeyKIGHUOZRFSYRCY-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.58
Rot. Bonds12

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

N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide (PubChem CID 83283057) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide
PubChem CID83283057
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide
SMILESC=CCn1c(CN(CCN(C)C)C(=O)COC)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H30N4O4S/c1-5-11-25-19(15-24(13-12-23(2)3)20(26)16-29-4)14-22-21(25)30(27,28)17-18-9-7-6-8-10-18/h5-10,14H,1,11-13,15-17H2,2-4H3
InChIKeyKIGHUOZRFSYRCY-UHFFFAOYSA-N
XLogP1.58
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyacetamide?
The IUPAC name of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide (CID 83283057) is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide?
The canonical SMILES for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide is C=CCn1c(CN(CCN(C)C)C(=O)COC)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide?
The InChIKey is KIGHUOZRFSYRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-5-11-25-19(15-24(13-12-23(2)3)20(26)16-29-4)14-22-21(25)30(27,28)17-18-9-7-6-8-10-18/h5-10,14H,1,11-13,15-17H2,2-4H3.
What are the key properties of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide?
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide has a molecular weight of 434.56 g/mol, XLogP of 1.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxyacetamide is sourced from PubChem (CID 83283057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).