N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide

C20H20FN3O3S — CID 31502802

IUPACN-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1cccc(F)c1
InChIInChI=1S/C20H20FN3O3S/c1-24-10-9-22-19(24)18(15-6-4-8-17(21)12-15)23-20(25)16-7-3-5-14(11-16)13-28(2,26)27/h3-12,18H,13H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyWHJWOLFAZNFFOD-SFHVURJKSA-N
MW401.46 g/mol
LogP2.62
Rot. Bonds6

About N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide

N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 31502802) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID31502802
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1cccc(F)c1
InChIInChI=1S/C20H20FN3O3S/c1-24-10-9-22-19(24)18(15-6-4-8-17(21)12-15)23-20(25)16-7-3-5-14(11-16)13-28(2,26)27/h3-12,18H,13H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyWHJWOLFAZNFFOD-SFHVURJKSA-N
XLogP2.62
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(ethylsulfamoyl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 37281759
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27900176
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 40939581
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 47014692
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 46698449
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 25341523
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-pyrrol-1-ylbenzamide
CID 24597988
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 31359845
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-3-methylsulfonylbenzamide
CID 40821023

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide (CID 31502802) is N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide is Cn1ccnc1[C@@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1cccc(F)c1.
What is the InChIKey of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is WHJWOLFAZNFFOD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-24-10-9-22-19(24)18(15-6-4-8-17(21)12-15)23-20(25)16-7-3-5-14(11-16)13-28(2,26)27/h3-12,18H,13H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide?
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 401.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 31502802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).