N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C20H27ClN4O3S — CID 5309444

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H27ClN4O3S/c1-14-19(15(2)24(3)23-14)29(27,28)25-12-4-5-17(13-25)20(26)22-11-10-16-6-8-18(21)9-7-16/h6-9,17H,4-5,10-13H2,1-3H3,(H,22,26)
InChIKeyYVTWJDYSFXLGRG-UHFFFAOYSA-N
MW438.98 g/mol
LogP2.45
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 5309444) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID5309444
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H27ClN4O3S/c1-14-19(15(2)24(3)23-14)29(27,28)25-12-4-5-17(13-25)20(26)22-11-10-16-6-8-18(21)9-7-16/h6-9,17H,4-5,10-13H2,1-3H3,(H,22,26)
InChIKeyYVTWJDYSFXLGRG-UHFFFAOYSA-N
XLogP2.45
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 5309444) is N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is YVTWJDYSFXLGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3S/c1-14-19(15(2)24(3)23-14)29(27,28)25-12-4-5-17(13-25)20(26)22-11-10-16-6-8-18(21)9-7-16/h6-9,17H,4-5,10-13H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 438.98 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 5309444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).