4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide

C24H31ClFN3O3S — CID 166180565

IUPAC4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCC1CC(C)CN(CCCCNC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)C1
InChIInChI=1S/C24H31ClFN3O3S/c1-17-13-18(2)16-29(15-17)12-4-3-11-27-24(30)19-5-10-22(25)23(14-19)28-33(31,32)21-8-6-20(26)7-9-21/h5-10,14,17-18,28H,3-4,11-13,15-16H2,1-2H3,(H,27,30)
InChIKeyWPIAUNZTIVLRLD-UHFFFAOYSA-N
MW496.05 g/mol
LogP4.77
Rot. Bonds9

About 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide

4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 166180565) has the molecular formula C24H31ClFN3O3S and a molecular weight of 496.05 g/mol. Its IUPAC name is 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID166180565
Molecular FormulaC24H31ClFN3O3S
Molecular Weight496.05 g/mol
Exact Mass495.18
IUPAC Name4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCC1CC(C)CN(CCCCNC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)C1
InChIInChI=1S/C24H31ClFN3O3S/c1-17-13-18(2)16-29(15-17)12-4-3-11-27-24(30)19-5-10-22(25)23(14-19)28-33(31,32)21-8-6-20(26)7-9-21/h5-10,14,17-18,28H,3-4,11-13,15-16H2,1-2H3,(H,27,30)
InChIKeyWPIAUNZTIVLRLD-UHFFFAOYSA-N
XLogP4.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 54.77
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

4-chloro-3-[(4-fluorophenyl)sulfonylamino]-N-hexylbenzamide
CID 32646922
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 55735264
2-chloro-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 94027819
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-(ethylsulfamoyl)benzamide
CID 55811483
2-chloro-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46778171
N-benzyl-4-chloro-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 27670254
4-[(2-fluorophenyl)sulfamoyl]-N-[4-(4-methylpiperidin-1-yl)butyl]benzamide
CID 55724828
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 55847760
4-chloro-3-[(4-fluorophenyl)sulfonylamino]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 47080388
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-(dimethylsulfamoyl)benzamide
CID 55782424
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94141666
2-bromo-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-fluorobenzamide
CID 47038122

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide (CID 166180565) is 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide is CC1CC(C)CN(CCCCNC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)C1.
What is the InChIKey of 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is WPIAUNZTIVLRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O3S/c1-17-13-18(2)16-29(15-17)12-4-3-11-27-24(30)19-5-10-22(25)23(14-19)28-33(31,32)21-8-6-20(26)7-9-21/h5-10,14,17-18,28H,3-4,11-13,15-16H2,1-2H3,(H,27,30).
What are the key properties of 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 496.05 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 166180565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).