N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

C17H22N4O3S — CID 6458748

IUPACN-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O
InChIInChI=1S/C17H22N4O3S/c1-3-11-21(25(2,23)24)16-7-5-15(6-8-16)17(22)19-9-4-12-20-13-10-18-14-20/h3,5-8,10,13-14H,1,4,9,11-12H2,2H3,(H,19,22)
InChIKeySLUVBROJOOCGHN-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.66
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (PubChem CID 6458748) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
PubChem CID6458748
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O
InChIInChI=1S/C17H22N4O3S/c1-3-11-21(25(2,23)24)16-7-5-15(6-8-16)17(22)19-9-4-12-20-13-10-18-14-20/h3,5-8,10,13-14H,1,4,9,11-12H2,2H3,(H,19,22)
InChIKeySLUVBROJOOCGHN-UHFFFAOYSA-N
XLogP1.66
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (CID 6458748) is N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is C=CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The InChIKey is SLUVBROJOOCGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-11-21(25(2,23)24)16-7-5-15(6-8-16)17(22)19-9-4-12-20-13-10-18-14-20/h3,5-8,10,13-14H,1,4,9,11-12H2,2H3,(H,19,22).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide has a molecular weight of 362.46 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is sourced from PubChem (CID 6458748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).