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N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide

C25H27ClN4O4S — CID 155769234

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CC(C#N)C2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O4S/c1-17(19-8-10-21(26)11-9-19)28-24(31)23-7-2-3-12-30(23)25(32)20-5-4-6-22(13-20)35(33,34)29-15-18(14-27)16-29/h4-6,8-11,13,17-18,23H,2-3,7,12,15-16H2,1H3,(H,28,31)/t17-,23?/m0/s1
InChIKeyKJPUDRJHPUONBR-NVHKAFQKSA-N
MW515.04 g/mol
LogP3.36
Rot. Bonds6

About N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide (PubChem CID 155769234) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide
PubChem CID155769234
Molecular FormulaC25H27ClN4O4S
Molecular Weight515.04 g/mol
Exact Mass514.14
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CC(C#N)C2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O4S/c1-17(19-8-10-21(26)11-9-19)28-24(31)23-7-2-3-12-30(23)25(32)20-5-4-6-22(13-20)35(33,34)29-15-18(14-27)16-29/h4-6,8-11,13,17-18,23H,2-3,7,12,15-16H2,1H3,(H,28,31)/t17-,23?/m0/s1
InChIKeyKJPUDRJHPUONBR-NVHKAFQKSA-N
XLogP3.36
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide (CID 155769234) is N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide is C[C@H](NC(=O)C1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CC(C#N)C2)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide?
The InChIKey is KJPUDRJHPUONBR-NVHKAFQKSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-17(19-8-10-21(26)11-9-19)28-24(31)23-7-2-3-12-30(23)25(32)20-5-4-6-22(13-20)35(33,34)29-15-18(14-27)16-29/h4-6,8-11,13,17-18,23H,2-3,7,12,15-16H2,1H3,(H,28,31)/t17-,23?/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide has a molecular weight of 515.04 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]piperidine-2-carboxamide is sourced from PubChem (CID 155769234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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