3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide

C26H26ClFN4O4S — CID 90935283

IUPAC3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(NC(=O)Nc3ccc(Cl)cc3)CC(CN)C2)c(F)c1
InChIInChI=1S/C26H26ClFN4O4S/c1-37(35,36)23-5-3-2-4-20(23)17-6-11-22(21(28)12-17)31-24(33)26(13-16(14-26)15-29)32-25(34)30-19-9-7-18(27)8-10-19/h2-12,16H,13-15,29H2,1H3,(H,31,33)(H2,30,32,34)
InChIKeyIARGEYHKILCSHE-UHFFFAOYSA-N
MW545.04 g/mol
LogP4.42
Rot. Bonds7

About 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide

3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 90935283) has the molecular formula C26H26ClFN4O4S and a molecular weight of 545.04 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide
PubChem CID90935283
Molecular FormulaC26H26ClFN4O4S
Molecular Weight545.04 g/mol
Exact Mass544.13
IUPAC Name3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(NC(=O)Nc3ccc(Cl)cc3)CC(CN)C2)c(F)c1
InChIInChI=1S/C26H26ClFN4O4S/c1-37(35,36)23-5-3-2-4-20(23)17-6-11-22(21(28)12-17)31-24(33)26(13-16(14-26)15-29)32-25(34)30-19-9-7-18(27)8-10-19/h2-12,16H,13-15,29H2,1H3,(H,31,33)(H2,30,32,34)
InChIKeyIARGEYHKILCSHE-UHFFFAOYSA-N
XLogP4.42
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide
CID 91473251
(2R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-oxopyrrolidine-1,2-dicarboxamide
CID 16749189
(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 16749090
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide
CID 68807826
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide
CID 91608323
5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide
CID 68805187
(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 58619595
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026059
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026105
1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea
CID 12967430
1-(3-cyanoanilino)-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]urea
CID 67564393

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide (CID 90935283) is 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(NC(=O)Nc3ccc(Cl)cc3)CC(CN)C2)c(F)c1.
What is the InChIKey of 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is IARGEYHKILCSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S/c1-37(35,36)23-5-3-2-4-20(23)17-6-11-22(21(28)12-17)31-24(33)26(13-16(14-26)15-29)32-25(34)30-19-9-7-18(27)8-10-19/h2-12,16H,13-15,29H2,1H3,(H,31,33)(H2,30,32,34).
What are the key properties of 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide?
3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 545.04 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 90935283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).