1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole

C28H29N3O3S — CID 123434560

IUPAC1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(C)N=O)nc1-c1ccccc1C(C)C
InChIInChI=1S/C28H29N3O3S/c1-18(2)24-11-6-7-12-25(24)28-29-26(20(4)30-32)17-31(28)27-14-13-22(15-19(27)3)21-9-8-10-23(16-21)35(5,33)34/h6-18,20H,1-5H3
InChIKeyQOVRGJQYLJJHLO-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.87
Rot. Bonds7

About 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole

1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole (PubChem CID 123434560) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole.

Molecular Properties

Compound Name1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole
PubChem CID123434560
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(C)N=O)nc1-c1ccccc1C(C)C
InChIInChI=1S/C28H29N3O3S/c1-18(2)24-11-6-7-12-25(24)28-29-26(20(4)30-32)17-31(28)27-14-13-22(15-19(27)3)21-9-8-10-23(16-21)35(5,33)34/h6-18,20H,1-5H3
InChIKeyQOVRGJQYLJJHLO-UHFFFAOYSA-N
XLogP6.87
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-2-(2-propan-2-ylphenyl)imidazol-4-yl]propan-2-ol
CID 59251338
1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)imidazole
CID 141164393
2-[2-(2-chloro-6-fluorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251471
2-[4-chloro-5-(2-chlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
CID 59631733
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(1-nitrosoethyl)pyrazole
CID 90718945
2-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-1-(2-propan-2-ylphenyl)imidazole
CID 141164467
2-[2-(2,6-dichlorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948381
2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol
CID 59251571
3-(3-methylsulfonylphenyl)-2-propan-2-ylpyridine
CID 90162283
2-(2,3-dichlorophenyl)-4-iodo-1-[4-(3-methylsulfonylphenyl)phenyl]imidazole
CID 59240328
2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole
CID 90447076
2-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]propan-2-ol
CID 59251562

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole?
The IUPAC name of 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole (CID 123434560) is 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole.
What is the SMILES notation for 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole?
The canonical SMILES for 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole is Cc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(C)N=O)nc1-c1ccccc1C(C)C.
What is the InChIKey of 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole?
The InChIKey is QOVRGJQYLJJHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-18(2)24-11-6-7-12-25(24)28-29-26(20(4)30-32)17-31(28)27-14-13-22(15-19(27)3)21-9-8-10-23(16-21)35(5,33)34/h6-18,20H,1-5H3.
What are the key properties of 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole?
1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole has a molecular weight of 487.63 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-(1-nitrosoethyl)-2-(2-propan-2-ylphenyl)imidazole is sourced from PubChem (CID 123434560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).