N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide

C21H23N5O4S — CID 55985510

IUPACN-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)c1
InChIInChI=1S/C21H23N5O4S/c1-25(2)31(29,30)19-8-4-7-18(14-19)24-21(28)16-5-3-6-17(13-16)23-20(27)9-11-26-12-10-22-15-26/h3-8,10,12-15H,9,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyKBAXWWMKVYOJKO-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.41
Rot. Bonds8

About N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide

N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide (PubChem CID 55985510) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
PubChem CID55985510
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)c1
InChIInChI=1S/C21H23N5O4S/c1-25(2)31(29,30)19-8-4-7-18(14-19)24-21(28)16-5-3-6-17(13-16)23-20(27)9-11-26-12-10-22-15-26/h3-8,10,12-15H,9,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyKBAXWWMKVYOJKO-UHFFFAOYSA-N
XLogP2.41
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
N-(4-fluoro-3-nitrophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55984370
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020
3-(3-imidazol-1-ylpropanoylamino)-N-[4-(2-piperidin-1-ylethyl)phenyl]benzamide
CID 155945950
(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-imidazol-1-ylhexanamide
CID 41015258
N-cyclohexyl-N-ethyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124293
3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55987614

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide (CID 55985510) is N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide is CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide?
The InChIKey is KBAXWWMKVYOJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-25(2)31(29,30)19-8-4-7-18(14-19)24-21(28)16-5-3-6-17(13-16)23-20(27)9-11-26-12-10-22-15-26/h3-8,10,12-15H,9,11H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide?
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide has a molecular weight of 441.51 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide is sourced from PubChem (CID 55985510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).