[5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea

C27H26ClN5O4S — CID 54470043

IUPAC[5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2ccccn2)c(S(=O)(=O)NC(N)=O)c1
InChIInChI=1S/C27H26ClN5O4S/c1-2-3-11-25-31-26(28)23(17-34)33(25)16-18-12-13-21(24(15-18)38(36,37)32-27(29)35)19-8-4-5-9-20(19)22-10-6-7-14-30-22/h4-10,12-15,17H,2-3,11,16H2,1H3,(H3,29,32,35)
InChIKeyXHROLSNDPAVUCW-UHFFFAOYSA-N
MW552.06 g/mol
LogP4.83
Rot. Bonds10

About [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea

[5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea (PubChem CID 54470043) has the molecular formula C27H26ClN5O4S and a molecular weight of 552.06 g/mol. Its IUPAC name is [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name[5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea
PubChem CID54470043
Molecular FormulaC27H26ClN5O4S
Molecular Weight552.06 g/mol
Exact Mass551.14
IUPAC Name[5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2ccccn2)c(S(=O)(=O)NC(N)=O)c1
InChIInChI=1S/C27H26ClN5O4S/c1-2-3-11-25-31-26(28)23(17-34)33(25)16-18-12-13-21(24(15-18)38(36,37)32-27(29)35)19-8-4-5-9-20(19)22-10-6-7-14-30-22/h4-10,12-15,17H,2-3,11,16H2,1H3,(H3,29,32,35)
InChIKeyXHROLSNDPAVUCW-UHFFFAOYSA-N
XLogP4.83
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.06
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate
CID 19026324
[4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate
CID 143266571
[4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate
CID 143266904
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde
CID 10438327
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
[4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate
CID 143266639
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 142633699

Frequently Asked Questions

What is the IUPAC name of [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea?
The IUPAC name of [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea (CID 54470043) is [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea.
What is the SMILES notation for [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea?
The canonical SMILES for [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea is CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2ccccn2)c(S(=O)(=O)NC(N)=O)c1.
What is the InChIKey of [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea?
The InChIKey is XHROLSNDPAVUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O4S/c1-2-3-11-25-31-26(28)23(17-34)33(25)16-18-12-13-21(24(15-18)38(36,37)32-27(29)35)19-8-4-5-9-20(19)22-10-6-7-14-30-22/h4-10,12-15,17H,2-3,11,16H2,1H3,(H3,29,32,35).
What are the key properties of [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea?
[5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea has a molecular weight of 552.06 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-(2-pyridin-2-ylphenyl)phenyl]sulfonylurea is sourced from PubChem (CID 54470043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).