N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide

C22H24N4O2S — CID 118978825

IUPACN-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCc1cc(C#N)ccc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H24N4O2S/c1-17(2)29(27,28)25-11-3-4-20-14-18(15-23)5-10-22(20)19-6-8-21(9-7-19)26-13-12-24-16-26/h5-10,12-14,16-17,25H,3-4,11H2,1-2H3
InChIKeyITMOURKXTMBRIN-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.67
Rot. Bonds8

About N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide

N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide (PubChem CID 118978825) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide
PubChem CID118978825
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCc1cc(C#N)ccc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H24N4O2S/c1-17(2)29(27,28)25-11-3-4-20-14-18(15-23)5-10-22(20)19-6-8-21(9-7-19)26-13-12-24-16-26/h5-10,12-14,16-17,25H,3-4,11H2,1-2H3
InChIKeyITMOURKXTMBRIN-UHFFFAOYSA-N
XLogP3.67
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane
CID 145051173
3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile
CID 118978635
3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propanamide
CID 118978778
4-(2-ethyl-4-imidazol-1-ylphenyl)benzonitrile
CID 118978698
4-(4-imidazol-1-ylphenyl)-3-(2-pyridin-3-ylethyl)benzonitrile
CID 118978757
3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid
CID 67175664
3-(1-acetylpiperidin-4-yl)-4-(4-imidazol-1-ylphenyl)benzonitrile
CID 118978665
4-(5-imidazol-1-yl-2-pyridinyl)benzonitrile
CID 118978613
3-[2-(4-imidazol-1-ylphenyl)-5-(2H-tetrazol-5-yl)phenyl]propan-1-ol
CID 118978677
1-[4-[3,5-bis(4-imidazol-1-ylphenyl)phenyl]phenyl]imidazole
CID 102142171
3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile
CID 145051189
6-imidazol-1-yl-7,8-dihydronaphthalene-2-carbonitrile
CID 15049002

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide (CID 118978825) is N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCc1cc(C#N)ccc1-c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide?
The InChIKey is ITMOURKXTMBRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-17(2)29(27,28)25-11-3-4-20-14-18(15-23)5-10-22(20)19-6-8-21(9-7-19)26-13-12-24-16-26/h5-10,12-14,16-17,25H,3-4,11H2,1-2H3.
What are the key properties of N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide?
N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide has a molecular weight of 408.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide is sourced from PubChem (CID 118978825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).