1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea

C22H27N5O4S — CID 55597814

IUPAC1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
SMILESCOc1ccccc1C(NC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)c1nccn1C
InChIInChI=1S/C22H27N5O4S/c1-16-8-10-17(11-9-16)32(29,30)25-13-12-24-22(28)26-20(21-23-14-15-27(21)2)18-6-4-5-7-19(18)31-3/h4-11,14-15,20,25H,12-13H2,1-3H3,(H2,24,26,28)
InChIKeyCVXFCKXNBWENBB-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.10
Rot. Bonds9

About 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea

1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea (PubChem CID 55597814) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
PubChem CID55597814
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
SMILESCOc1ccccc1C(NC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)c1nccn1C
InChIInChI=1S/C22H27N5O4S/c1-16-8-10-17(11-9-16)32(29,30)25-13-12-24-22(28)26-20(21-23-14-15-27(21)2)18-6-4-5-7-19(18)31-3/h4-11,14-15,20,25H,12-13H2,1-3H3,(H2,24,26,28)
InChIKeyCVXFCKXNBWENBB-UHFFFAOYSA-N
XLogP2.10
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethoxyphenyl)sulfonylamino]-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 55453424
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonylbenzamide
CID 51269492
methyl 4-[[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]sulfamoyl]benzoate
CID 25352670
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 41023767
2-(2-methoxyphenoxy)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 51269439
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38203555
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
1-(2-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
CID 32545082
1-cyclooctyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55597981
3-methoxy-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzamide
CID 51269549
1,1-diethyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 110219057
2-cyclohexylidene-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 94635187

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea?
The IUPAC name of 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea (CID 55597814) is 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea.
What is the SMILES notation for 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea?
The canonical SMILES for 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea is COc1ccccc1C(NC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)c1nccn1C.
What is the InChIKey of 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea?
The InChIKey is CVXFCKXNBWENBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-16-8-10-17(11-9-16)32(29,30)25-13-12-24-22(28)26-20(21-23-14-15-27(21)2)18-6-4-5-7-19(18)31-3/h4-11,14-15,20,25H,12-13H2,1-3H3,(H2,24,26,28).
What are the key properties of 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea?
1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea has a molecular weight of 457.56 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea is sourced from PubChem (CID 55597814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).