N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C20H22Cl2N2O3S — CID 1304850

IUPACN-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H22Cl2N2O3S/c1-14-2-6-18(7-3-14)28(26,27)24-10-8-15(9-11-24)20(25)23-13-16-4-5-17(21)12-19(16)22/h2-7,12,15H,8-11,13H2,1H3,(H,23,25)
InChIKeyVUBOOGQUQOUOES-UHFFFAOYSA-N
MW441.38 g/mol
LogP4.02
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 1304850) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID1304850
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H22Cl2N2O3S/c1-14-2-6-18(7-3-14)28(26,27)24-10-8-15(9-11-24)20(25)23-13-16-4-5-17(21)12-19(16)22/h2-7,12,15H,8-11,13H2,1H3,(H,23,25)
InChIKeyVUBOOGQUQOUOES-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 1304850) is N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is VUBOOGQUQOUOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-14-2-6-18(7-3-14)28(26,27)24-10-8-15(9-11-24)20(25)23-13-16-4-5-17(21)12-19(16)22/h2-7,12,15H,8-11,13H2,1H3,(H,23,25).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 441.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1304850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).