N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide

C28H28FN3O4S — CID 42825484

IUPACN-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H28FN3O4S/c1-36-16-15-31(27(33)24-13-8-14-25(29)17-24)20-26-18-30-28(32(26)19-22-9-4-2-5-10-22)37(34,35)21-23-11-6-3-7-12-23/h2-14,17-18H,15-16,19-21H2,1H3
InChIKeyMVZUBRNVTYWHFS-UHFFFAOYSA-N
MW521.61 g/mol
LogP4.33
Rot. Bonds11

About N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide

N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 42825484) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
PubChem CID42825484
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC NameN-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H28FN3O4S/c1-36-16-15-31(27(33)24-13-8-14-25(29)17-24)20-26-18-30-28(32(26)19-22-9-4-2-5-10-22)37(34,35)21-23-11-6-3-7-12-23/h2-14,17-18H,15-16,19-21H2,1H3
InChIKeyMVZUBRNVTYWHFS-UHFFFAOYSA-N
XLogP4.33
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42824354
N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide
CID 42825509
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide
CID 42824507
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476
N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 83287531
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182592
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42824301
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea
CID 42825518
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42825449
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 83277424
3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824348
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide (CID 42825484) is N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide is COCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is MVZUBRNVTYWHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-36-16-15-31(27(33)24-13-8-14-25(29)17-24)20-26-18-30-28(32(26)19-22-9-4-2-5-10-22)37(34,35)21-23-11-6-3-7-12-23/h2-14,17-18H,15-16,19-21H2,1H3.
What are the key properties of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide?
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 521.61 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42825484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).