3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide

C27H28N4O4S — CID 57390575

IUPAC3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1cccc(-c2cnc(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)[nH]2)c1
InChIInChI=1S/C27H28N4O4S/c1-18(19-9-6-5-7-10-19)29-27(32)22-13-21(14-23(15-22)31(2)36(4,33)34)26-28-17-25(30-26)20-11-8-12-24(16-20)35-3/h5-18H,1-4H3,(H,28,30)(H,29,32)/t18-/m0/s1
InChIKeyUCWXKESNYRGXEW-SFHVURJKSA-N
MW504.61 g/mol
LogP4.64
Rot. Bonds8

About 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide

3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 57390575) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID57390575
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1cccc(-c2cnc(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)[nH]2)c1
InChIInChI=1S/C27H28N4O4S/c1-18(19-9-6-5-7-10-19)29-27(32)22-13-21(14-23(15-22)31(2)36(4,33)34)26-28-17-25(30-26)20-11-8-12-24(16-20)35-3/h5-18H,1-4H3,(H,28,30)(H,29,32)/t18-/m0/s1
InChIKeyUCWXKESNYRGXEW-SFHVURJKSA-N
XLogP4.64
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methoxyphenyl)-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 58833104
N-[1-(4-methoxyphenyl)ethyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 53279777
3-N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopentyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136897
(2R)-N-[[3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]-2-phenylbutanamide
CID 92772191
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-(1-phenylethyl)benzamide
CID 4802997
3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 143921984
5-(3-methoxyphenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 95053221
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59569945
3,5-dimethoxy-N-[(1R)-1-(4-phenylphenyl)ethyl]benzamide
CID 7948871
methyl 3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-methoxybenzoate
CID 59569987
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 59570030
1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44557198

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide (CID 57390575) is 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide is COc1cccc(-c2cnc(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)[nH]2)c1.
What is the InChIKey of 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is UCWXKESNYRGXEW-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-18(19-9-6-5-7-10-19)29-27(32)22-13-21(14-23(15-22)31(2)36(4,33)34)26-28-17-25(30-26)20-11-8-12-24(16-20)35-3/h5-18H,1-4H3,(H,28,30)(H,29,32)/t18-/m0/s1.
What are the key properties of 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide?
3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 504.61 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 57390575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).