1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea

C27H28N6O4S — CID 90326721

IUPAC1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)c2)cc1
InChIInChI=1S/C27H28N6O4S/c1-2-38(35,36)23-8-6-21(7-9-23)29-27(34)30-22-5-3-4-20(18-22)25-24(19-10-12-28-13-11-19)31-26(32-25)33-14-16-37-17-15-33/h3-13,18H,2,14-17H2,1H3,(H,31,32)(H2,29,30,34)
InChIKeyLGIMRQFGWNWGEF-UHFFFAOYSA-N
MW532.63 g/mol
LogP4.41
Rot. Bonds7

About 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea

1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea (PubChem CID 90326721) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea
PubChem CID90326721
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)c2)cc1
InChIInChI=1S/C27H28N6O4S/c1-2-38(35,36)23-8-6-21(7-9-23)29-27(34)30-22-5-3-4-20(18-22)25-24(19-10-12-28-13-11-19)31-26(32-25)33-14-16-37-17-15-33/h3-13,18H,2,14-17H2,1H3,(H,31,32)(H2,29,30,34)
InChIKeyLGIMRQFGWNWGEF-UHFFFAOYSA-N
XLogP4.41
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea (CID 90326721) is 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea is CCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)c2)cc1.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
The InChIKey is LGIMRQFGWNWGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-2-38(35,36)23-8-6-21(7-9-23)29-27(34)30-22-5-3-4-20(18-22)25-24(19-10-12-28-13-11-19)31-26(32-25)33-14-16-37-17-15-33/h3-13,18H,2,14-17H2,1H3,(H,31,32)(H2,29,30,34).
What are the key properties of 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea has a molecular weight of 532.63 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea is sourced from PubChem (CID 90326721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).