1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea

C20H22N4O4S — CID 146125583

IUPAC1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea
SMILESCN(Cc1nccn1C)C(=O)Nc1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H22N4O4S/c1-23-12-11-21-19(23)14-24(2)20(25)22-15-7-9-16(10-8-15)28-17-5-4-6-18(13-17)29(3,26)27/h4-13H,14H2,1-3H3,(H,22,25)
InChIKeyPBKGLXZTXQTIHH-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.28
Rot. Bonds6

About 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea

1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea (PubChem CID 146125583) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea
PubChem CID146125583
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea
SMILESCN(Cc1nccn1C)C(=O)Nc1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H22N4O4S/c1-23-12-11-21-19(23)14-24(2)20(25)22-15-7-9-16(10-8-15)28-17-5-4-6-18(13-17)29(3,26)27/h4-13H,14H2,1-3H3,(H,22,25)
InChIKeyPBKGLXZTXQTIHH-UHFFFAOYSA-N
XLogP3.28
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dichlorophenyl)-1-methyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 71902046
3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride
CID 120501352
2-(2-methoxyethylamino)-N-[4-(3-methylsulfonylphenoxy)phenyl]acetamide
CID 119797567
N-[4-(3-methylsulfonylphenoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119331518
1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea
CID 72862791
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanamide
CID 56513837
3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 136558257
3-(3-cyclopentyloxyphenyl)-1-cyclopropyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 118771978
N-[4-(3-methylsulfonylphenoxy)phenyl]pyrrolidine-2-carboxamide
CID 119331523
3-[(4-fluorophenyl)sulfamoyl]-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]benzamide
CID 55855139
3-iodo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 47116905
3-[4-(3-chlorophenoxy)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431565

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea?
The IUPAC name of 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea (CID 146125583) is 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea is CN(Cc1nccn1C)C(=O)Nc1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea?
The InChIKey is PBKGLXZTXQTIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-23-12-11-21-19(23)14-24(2)20(25)22-15-7-9-16(10-8-15)28-17-5-4-6-18(13-17)29(3,26)27/h4-13H,14H2,1-3H3,(H,22,25).
What are the key properties of 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea?
1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea has a molecular weight of 414.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea is sourced from PubChem (CID 146125583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).