1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

C17H21ClFN3O4S — CID 42925939

IUPAC1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H21ClFN3O4S/c18-13-10-12(3-4-14(13)19)27(25,26)21-8-5-11(6-9-21)17(24)22-7-1-2-15(22)16(20)23/h3-4,10-11,15H,1-2,5-9H2,(H2,20,23)
InChIKeyJUEWEKPMLKJWOA-UHFFFAOYSA-N
MW417.89 g/mol
LogP1.36
Rot. Bonds4

About 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 42925939) has the molecular formula C17H21ClFN3O4S and a molecular weight of 417.89 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID42925939
Molecular FormulaC17H21ClFN3O4S
Molecular Weight417.89 g/mol
Exact Mass417.09
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H21ClFN3O4S/c18-13-10-12(3-4-14(13)19)27(25,26)21-8-5-11(6-9-21)17(24)22-7-1-2-15(22)16(20)23/h3-4,10-11,15H,1-2,5-9H2,(H2,20,23)
InChIKeyJUEWEKPMLKJWOA-UHFFFAOYSA-N
XLogP1.36
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (CID 42925939) is 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JUEWEKPMLKJWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O4S/c18-13-10-12(3-4-14(13)19)27(25,26)21-8-5-11(6-9-21)17(24)22-7-1-2-15(22)16(20)23/h3-4,10-11,15H,1-2,5-9H2,(H2,20,23).
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 417.89 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42925939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).