N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide

C31H29N3O4S — CID 83277424

IUPACN-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccco2)Cc2cnc(S(=O)(=O)Cc3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C31H29N3O4S/c1-24-14-16-27(17-15-24)30(35)33(22-29-13-8-18-38-29)21-28-19-32-31(34(28)20-25-9-4-2-5-10-25)39(36,37)23-26-11-6-3-7-12-26/h2-19H,20-23H2,1H3
InChIKeyMEBDMOGRDIQWKZ-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.65
Rot. Bonds10

About N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide

N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide (PubChem CID 83277424) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
PubChem CID83277424
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC NameN-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccco2)Cc2cnc(S(=O)(=O)Cc3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C31H29N3O4S/c1-24-14-16-27(17-15-24)30(35)33(22-29-13-8-18-38-29)21-28-19-32-31(34(28)20-25-9-4-2-5-10-25)39(36,37)23-26-11-6-3-7-12-26/h2-19H,20-23H2,1H3
InChIKeyMEBDMOGRDIQWKZ-UHFFFAOYSA-N
XLogP5.65
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 93146924
N-(furan-2-ylmethyl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 121084627
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42825484
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146648
N-benzyl-N-(furan-2-ylmethyl)-6-methoxypyridine-3-carboxamide
CID 34907486
4-butyl-N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3980417
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
N-benzyl-4-tert-butyl-N-(furan-2-ylmethyl)benzamide
CID 4518197
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 3596156
N-benzyl-N-(furan-2-ylmethyl)-4-(imidazol-1-ylmethyl)benzamide
CID 60542645
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 3911576
N-benzyl-N-(furan-2-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 34907635

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide?
The IUPAC name of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide (CID 83277424) is N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide.
What is the SMILES notation for N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide?
The canonical SMILES for N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide is Cc1ccc(C(=O)N(Cc2ccco2)Cc2cnc(S(=O)(=O)Cc3ccccc3)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide?
The InChIKey is MEBDMOGRDIQWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-24-14-16-27(17-15-24)30(35)33(22-29-13-8-18-38-29)21-28-19-32-31(34(28)20-25-9-4-2-5-10-25)39(36,37)23-26-11-6-3-7-12-26/h2-19H,20-23H2,1H3.
What are the key properties of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide?
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide has a molecular weight of 539.66 g/mol, XLogP of 5.65, 10 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]-N-(furan-2-ylmethyl)-4-methylbenzamide is sourced from PubChem (CID 83277424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).