1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea

C29H38N4O3S2 — CID 57253837

IUPAC1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
SMILESCCC(C)c1nc(SC)cn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C29H38N4O3S2/c1-4-21(2)28-31-27(37-3)20-33(28)19-23-14-16-24(17-15-23)25-12-8-9-13-26(25)38(35,36)32-29(34)30-18-22-10-6-5-7-11-22/h8-9,12-17,20-22H,4-7,10-11,18-19H2,1-3H3,(H2,30,32,34)
InChIKeyJIASOHLIDJADQG-UHFFFAOYSA-N
MW554.78 g/mol
LogP6.40
Rot. Bonds10

About 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea

1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea (PubChem CID 57253837) has the molecular formula C29H38N4O3S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea.

Molecular Properties

Compound Name1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
PubChem CID57253837
Molecular FormulaC29H38N4O3S2
Molecular Weight554.78 g/mol
Exact Mass554.24
IUPAC Name1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
SMILESCCC(C)c1nc(SC)cn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C29H38N4O3S2/c1-4-21(2)28-31-27(37-3)20-33(28)19-23-14-16-24(17-15-23)25-12-8-9-13-26(25)38(35,36)32-29(34)30-18-22-10-6-5-7-11-22/h8-9,12-17,20-22H,4-7,10-11,18-19H2,1-3H3,(H2,30,32,34)
InChIKeyJIASOHLIDJADQG-UHFFFAOYSA-N
XLogP6.40
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea with MolForge

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Related Compounds

1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
CID 56995897
1-[2-[4-[(2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 10028954
1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea
CID 57134354
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate
CID 23693680
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
CID 10483924
N-[2-[4-[[5-(aminomethyl)-4-ethyl-2-propoxyimidazol-1-yl]methyl]phenyl]phenyl]sulfonylacetamide
CID 68720224
N-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]phenyl]sulfonylacetamide
CID 19093738
2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 54070946
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
(2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 87218797

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea?
The IUPAC name of 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea (CID 57253837) is 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea.
What is the SMILES notation for 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea?
The canonical SMILES for 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea is CCC(C)c1nc(SC)cn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC2CCCCC2)cc1.
What is the InChIKey of 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea?
The InChIKey is JIASOHLIDJADQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S2/c1-4-21(2)28-31-27(37-3)20-33(28)19-23-14-16-24(17-15-23)25-12-8-9-13-26(25)38(35,36)32-29(34)30-18-22-10-6-5-7-11-22/h8-9,12-17,20-22H,4-7,10-11,18-19H2,1-3H3,(H2,30,32,34).
What are the key properties of 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea?
1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea has a molecular weight of 554.78 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea is sourced from PubChem (CID 57253837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).