1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide

C22H35N3O3S — CID 3630366

IUPAC1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
SMILESCCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-4-19-5-7-20(8-6-19)14-23-22(26)21-9-11-24(12-10-21)29(27,28)25-15-17(2)13-18(3)16-25/h5-8,17-18,21H,4,9-16H2,1-3H3,(H,23,26)
InChIKeyMMBSZQFXZFBPEE-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.80
Rot. Bonds6

About 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide

1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 3630366) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
PubChem CID3630366
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
SMILESCCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-4-19-5-7-20(8-6-19)14-23-22(26)21-9-11-24(12-10-21)29(27,28)25-15-17(2)13-18(3)16-25/h5-8,17-18,21H,4,9-16H2,1-3H3,(H,23,26)
InChIKeyMMBSZQFXZFBPEE-UHFFFAOYSA-N
XLogP2.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide (CID 3630366) is 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide is CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is MMBSZQFXZFBPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-4-19-5-7-20(8-6-19)14-23-22(26)21-9-11-24(12-10-21)29(27,28)25-15-17(2)13-18(3)16-25/h5-8,17-18,21H,4,9-16H2,1-3H3,(H,23,26).
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide?
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 3630366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).