4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

C24H31ClFN3O3S — CID 71550548

IUPAC4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H31ClFN3O3S/c1-28(2)16-15-27-24(30)19-9-7-18(8-10-19)17-29(23-6-4-3-5-22(23)26)33(31,32)21-13-11-20(25)12-14-21/h7-14,22-23H,3-6,15-17H2,1-2H3,(H,27,30)
InChIKeyBEEXGWXGANGCMY-UHFFFAOYSA-N
MW496.05 g/mol
LogP4.10
Rot. Bonds9

About 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 71550548) has the molecular formula C24H31ClFN3O3S and a molecular weight of 496.05 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID71550548
Molecular FormulaC24H31ClFN3O3S
Molecular Weight496.05 g/mol
Exact Mass495.18
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H31ClFN3O3S/c1-28(2)16-15-27-24(30)19-9-7-18(8-10-19)17-29(23-6-4-3-5-22(23)26)33(31,32)21-13-11-20(25)12-14-21/h7-14,22-23H,3-6,15-17H2,1-2H3,(H,27,30)
InChIKeyBEEXGWXGANGCMY-UHFFFAOYSA-N
XLogP4.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 71550548) is 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(CN(C2CCCCC2F)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is BEEXGWXGANGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O3S/c1-28(2)16-15-27-24(30)19-9-7-18(8-10-19)17-29(23-6-4-3-5-22(23)26)33(31,32)21-13-11-20(25)12-14-21/h7-14,22-23H,3-6,15-17H2,1-2H3,(H,27,30).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 496.05 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 71550548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).