N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

C18H25ClFN3O3S — CID 5165086

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C18H25ClFN3O3S/c19-17-12-16(20)5-4-15(17)13-21-18(24)14-6-10-23(11-7-14)27(25,26)22-8-2-1-3-9-22/h4-5,12,14H,1-3,6-11,13H2,(H,21,24)
InChIKeyRJENNKOFCHODMP-UHFFFAOYSA-N
MW417.93 g/mol
LogP2.54
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 5165086) has the molecular formula C18H25ClFN3O3S and a molecular weight of 417.93 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID5165086
Molecular FormulaC18H25ClFN3O3S
Molecular Weight417.93 g/mol
Exact Mass417.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C18H25ClFN3O3S/c19-17-12-16(20)5-4-15(17)13-21-18(24)14-6-10-23(11-7-14)27(25,26)22-8-2-1-3-9-22/h4-5,12,14H,1-3,6-11,13H2,(H,21,24)
InChIKeyRJENNKOFCHODMP-UHFFFAOYSA-N
XLogP2.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (CID 5165086) is N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is O=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCCCC2)CC1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is RJENNKOFCHODMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O3S/c19-17-12-16(20)5-4-15(17)13-21-18(24)14-6-10-23(11-7-14)27(25,26)22-8-2-1-3-9-22/h4-5,12,14H,1-3,6-11,13H2,(H,21,24).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 417.93 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5165086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).