2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide

C23H27ClFN3O4S — CID 55805861

IUPAC2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCNC(=O)C2CCCCC2)c1
InChIInChI=1S/C23H27ClFN3O4S/c1-28(18-9-7-17(25)8-10-18)33(31,32)19-11-12-21(24)20(15-19)23(30)27-14-13-26-22(29)16-5-3-2-4-6-16/h7-12,15-16H,2-6,13-14H2,1H3,(H,26,29)(H,27,30)
InChIKeyLIKZHXPOHSJPJU-UHFFFAOYSA-N
MW496.00 g/mol
LogP3.73
Rot. Bonds8

About 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide

2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide (PubChem CID 55805861) has the molecular formula C23H27ClFN3O4S and a molecular weight of 496.00 g/mol. Its IUPAC name is 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
PubChem CID55805861
Molecular FormulaC23H27ClFN3O4S
Molecular Weight496.00 g/mol
Exact Mass495.14
IUPAC Name2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCNC(=O)C2CCCCC2)c1
InChIInChI=1S/C23H27ClFN3O4S/c1-28(18-9-7-17(25)8-10-18)33(31,32)19-11-12-21(24)20(15-19)23(30)27-14-13-26-22(29)16-5-3-2-4-6-16/h7-12,15-16H,2-6,13-14H2,1H3,(H,26,29)(H,27,30)
InChIKeyLIKZHXPOHSJPJU-UHFFFAOYSA-N
XLogP3.73
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclopropyl-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 27537238
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-pentylbenzamide
CID 27659841
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 34315456
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-[3-(furan-2-ylmethoxy)propyl]benzamide
CID 55471264
2-chloro-N-[(S)-cyclopropyl(phenyl)methyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 41013446
2-chloro-N-(2,3-dihydro-1H-inden-5-yl)-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 2124982
2-chloro-N-[(3-fluorophenyl)methyl]-5-[methyl(phenyl)sulfamoyl]benzamide
CID 78852465
2-chloro-N-[4-(dimethylamino)-2-methylphenyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 55780312
4-chloro-N-(4-fluorophenyl)-3-(3-hydroxypiperidine-1-carbonyl)-N-methylbenzenesulfonamide
CID 78800534
2-chloro-N-(2,4-dimethoxyphenyl)-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 2709372
3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
CID 24983157
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 25162170

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide?
The IUPAC name of 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide (CID 55805861) is 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCNC(=O)C2CCCCC2)c1.
What is the InChIKey of 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide?
The InChIKey is LIKZHXPOHSJPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4S/c1-28(18-9-7-17(25)8-10-18)33(31,32)19-11-12-21(24)20(15-19)23(30)27-14-13-26-22(29)16-5-3-2-4-6-16/h7-12,15-16H,2-6,13-14H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide?
2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide has a molecular weight of 496.00 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide is sourced from PubChem (CID 55805861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).