1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea

C22H28ClN3O3S — CID 86888638

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)NC2(c3ccc(Cl)cc3)CCC2)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-16(2)26-30(28,29)15-18-6-4-17(5-7-18)14-24-21(27)25-22(12-3-13-22)19-8-10-20(23)11-9-19/h4-11,16,26H,3,12-15H2,1-2H3,(H2,24,25,27)
InChIKeyVXRKUFOZAUBUQI-UHFFFAOYSA-N
MW450.00 g/mol
LogP4.05
Rot. Bonds8

About 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea

1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea (PubChem CID 86888638) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
PubChem CID86888638
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)NC2(c3ccc(Cl)cc3)CCC2)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-16(2)26-30(28,29)15-18-6-4-17(5-7-18)14-24-21(27)25-22(12-3-13-22)19-8-10-20(23)11-9-19/h4-11,16,26H,3,12-15H2,1-2H3,(H2,24,25,27)
InChIKeyVXRKUFOZAUBUQI-UHFFFAOYSA-N
XLogP4.05
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[1-(4-chlorophenyl)cyclopropyl]-3-(3-methylbutyl)urea
CID 113215454
1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 166324644
1-[(4-methoxyphenyl)methyl]-3-(1-phenylcyclobutyl)urea
CID 113216924
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
1-(cyclopentylmethyl)-1-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 86869252
N-propan-2-yl-1-[4-[(spiro[3.3]heptan-2-ylamino)methyl]phenyl]methanesulfonamide
CID 131963700
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029
N-[(4-chlorophenyl)methyl]-2-(propan-2-ylsulfamoylamino)acetamide
CID 110625391
1-[1-(4-chlorophenyl)cyclopropyl]-3-[2-(dimethylamino)ethyl]urea
CID 113215393
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111857024
2-(2-chlorophenyl)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 134009951
1-(4-chlorophenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 110347605

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea (CID 86888638) is 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea is CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)NC2(c3ccc(Cl)cc3)CCC2)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
The InChIKey is VXRKUFOZAUBUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-16(2)26-30(28,29)15-18-6-4-17(5-7-18)14-24-21(27)25-22(12-3-13-22)19-8-10-20(23)11-9-19/h4-11,16,26H,3,12-15H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea has a molecular weight of 450.00 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 86888638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).