N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide

C16H21N4O3S+ — CID 8860799

IUPACN-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide
SMILESC=CCn1cc[n+](CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C16H20N4O3S/c1-4-8-19-9-10-20(13-19)12-16(21)17-14-6-5-7-15(11-14)24(22,23)18(2)3/h4-7,9-11,13H,1,8,12H2,2-3H3/p+1
InChIKeyMDFQXCPATLEEGX-UHFFFAOYSA-O
MW349.44 g/mol
LogP0.85
Rot. Bonds7

About N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide

N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide (PubChem CID 8860799) has the molecular formula C16H21N4O3S+ and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide
PubChem CID8860799
Molecular FormulaC16H21N4O3S+
Molecular Weight349.44 g/mol
Exact Mass349.13
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide
SMILESC=CCn1cc[n+](CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C16H20N4O3S/c1-4-8-19-9-10-20(13-19)12-16(21)17-14-6-5-7-15(11-14)24(22,23)18(2)3/h4-7,9-11,13H,1,8,12H2,2-3H3/p+1
InChIKeyMDFQXCPATLEEGX-UHFFFAOYSA-O
XLogP0.85
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8751190
4-amino-N-[3-(dimethylsulfamoyl)phenyl]butanamide
CID 43707686
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-prop-2-enylphenoxy)acetamide
CID 7707136
5-chloro-N-[3-(dimethylsulfamoyl)phenyl]pentanamide
CID 43346819
3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
N-[3-(dimethylsulfamoyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119672919
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-imino-1,3-thiazol-3-yl)acetamide
CID 8716246
2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 24661139
2-(2,6-dichlorophenyl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 51157673
N-[3-(dimethylsulfamoyl)phenyl]-2-(3-methylanilino)acetamide
CID 51178270
4-amino-N-[3-(dimethylsulfamoyl)phenyl]-3-methoxybutanamide
CID 103154687
2-(cyclopropylmethylamino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119672943

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide (CID 8860799) is N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide is C=CCn1cc[n+](CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide?
The InChIKey is MDFQXCPATLEEGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N4O3S/c1-4-8-19-9-10-20(13-19)12-16(21)17-14-6-5-7-15(11-14)24(22,23)18(2)3/h4-7,9-11,13H,1,8,12H2,2-3H3/p+1.
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide?
N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide has a molecular weight of 349.44 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-2-(3-prop-2-enylimidazol-1-ium-1-yl)acetamide is sourced from PubChem (CID 8860799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).