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

C17H23ClFN3O3S — CID 4067210

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C17H23ClFN3O3S/c18-16-11-15(19)4-3-14(16)12-20-17(23)13-5-9-22(10-6-13)26(24,25)21-7-1-2-8-21/h3-4,11,13H,1-2,5-10,12H2,(H,20,23)
InChIKeyCVZCLBLWTOCZSJ-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.15
Rot. Bonds5

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

N-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 4067210) has the molecular formula C17H23ClFN3O3S and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID4067210
Molecular FormulaC17H23ClFN3O3S
Molecular Weight403.91 g/mol
Exact Mass403.11
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C17H23ClFN3O3S/c18-16-11-15(19)4-3-14(16)12-20-17(23)13-5-9-22(10-6-13)26(24,25)21-7-1-2-8-21/h3-4,11,13H,1-2,5-10,12H2,(H,20,23)
InChIKeyCVZCLBLWTOCZSJ-UHFFFAOYSA-N
XLogP2.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.15
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-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (CID 4067210) is N-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is O=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is CVZCLBLWTOCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3S/c18-16-11-15(19)4-3-14(16)12-20-17(23)13-5-9-22(10-6-13)26(24,25)21-7-1-2-8-21/h3-4,11,13H,1-2,5-10,12H2,(H,20,23).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 2.15, 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-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 4067210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).