2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide

C21H23FN4O3S — CID 43909207

IUPAC2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H23FN4O3S/c1-3-20(26(30(2,28)29)19-10-6-17(22)7-11-19)21(27)24-14-16-4-8-18(9-5-16)25-13-12-23-15-25/h4-13,15,20H,3,14H2,1-2H3,(H,24,27)
InChIKeyTZDVBMZXBQGWQY-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.87
Rot. Bonds8

About 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide

2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide (PubChem CID 43909207) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
PubChem CID43909207
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H23FN4O3S/c1-3-20(26(30(2,28)29)19-10-6-17(22)7-11-19)21(27)24-14-16-4-8-18(9-5-16)25-13-12-23-15-25/h4-13,15,20H,3,14H2,1-2H3,(H,24,27)
InChIKeyTZDVBMZXBQGWQY-UHFFFAOYSA-N
XLogP2.87
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92680776
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015524
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 99957828
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92678303
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide
CID 92650798
(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
CID 92759036
2-(4-fluorophenoxy)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 132760959
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 28575022
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide (CID 43909207) is 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide is CCC(C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide?
The InChIKey is TZDVBMZXBQGWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-3-20(26(30(2,28)29)19-10-6-17(22)7-11-19)21(27)24-14-16-4-8-18(9-5-16)25-13-12-23-15-25/h4-13,15,20H,3,14H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide?
2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide has a molecular weight of 430.51 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 43909207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).