4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide

C17H22F2N4O3S — CID 100578695

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCCCn1ccnc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N4O3S/c1-27(25,26)23(14-5-6-15(18)16(19)12-14)10-2-4-17(24)21-7-3-9-22-11-8-20-13-22/h5-6,8,11-13H,2-4,7,9-10H2,1H3,(H,21,24)
InChIKeyXLZZWAQQPKVQSS-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.91
Rot. Bonds10

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide (PubChem CID 100578695) has the molecular formula C17H22F2N4O3S and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide
PubChem CID100578695
Molecular FormulaC17H22F2N4O3S
Molecular Weight400.45 g/mol
Exact Mass400.14
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCCCn1ccnc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N4O3S/c1-27(25,26)23(14-5-6-15(18)16(19)12-14)10-2-4-17(24)21-7-3-9-22-11-8-20-13-22/h5-6,8,11-13H,2-4,7,9-10H2,1H3,(H,21,24)
InChIKeyXLZZWAQQPKVQSS-UHFFFAOYSA-N
XLogP1.91
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.91
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

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 100554000
N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]butanamide
CID 113072460
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100654278
4-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylbutanamide
CID 53287713
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132514
7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147
N-(3-imidazol-1-ylpropyl)tridecanamide
CID 142486027
N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113072464
N-(3-imidazol-1-ylpropyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 6493669
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
N-(4-bromo-3-chlorophenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100544170

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide (CID 100578695) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide is CS(=O)(=O)N(CCCC(=O)NCCCn1ccnc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide?
The InChIKey is XLZZWAQQPKVQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O3S/c1-27(25,26)23(14-5-6-15(18)16(19)12-14)10-2-4-17(24)21-7-3-9-22-11-8-20-13-22/h5-6,8,11-13H,2-4,7,9-10H2,1H3,(H,21,24).
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide has a molecular weight of 400.45 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)butanamide is sourced from PubChem (CID 100578695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).