N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C20H28N4O3S — CID 20855616

IUPACN-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1
InChIInChI=1S/C20H28N4O3S/c1-13-8-9-14(2)18(11-13)21-20(25)17-7-6-10-24(12-17)28(26,27)19-15(3)22-23(5)16(19)4/h8-9,11,17H,6-7,10,12H2,1-5H3,(H,21,25)
InChIKeyYBOUVUZZKKXDHI-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.69
Rot. Bonds4

About N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 20855616) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID20855616
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1
InChIInChI=1S/C20H28N4O3S/c1-13-8-9-14(2)18(11-13)21-20(25)17-7-6-10-24(12-17)28(26,27)19-15(3)22-23(5)16(19)4/h8-9,11,17H,6-7,10,12H2,1-5H3,(H,21,25)
InChIKeyYBOUVUZZKKXDHI-UHFFFAOYSA-N
XLogP2.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 20855616) is N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is YBOUVUZZKKXDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13-8-9-14(2)18(11-13)21-20(25)17-7-6-10-24(12-17)28(26,27)19-15(3)22-23(5)16(19)4/h8-9,11,17H,6-7,10,12H2,1-5H3,(H,21,25).
What are the key properties of N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 20855616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).