1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide

C22H35N3O3S — CID 3240900

IUPAC1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3C)C2)cc1
InChIInChI=1S/C22H35N3O3S/c1-18-9-11-21(12-10-18)29(27,28)25-16-5-8-20(17-25)22(26)23-13-6-15-24-14-4-3-7-19(24)2/h9-12,19-20H,3-8,13-17H2,1-2H3,(H,23,26)
InChIKeyRNZNIDGDOCXPQM-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.78
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide

1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 3240900) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID3240900
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3C)C2)cc1
InChIInChI=1S/C22H35N3O3S/c1-18-9-11-21(12-10-18)29(27,28)25-16-5-8-20(17-25)22(26)23-13-6-15-24-14-4-3-7-19(24)2/h9-12,19-20H,3-8,13-17H2,1-2H3,(H,23,26)
InChIKeyRNZNIDGDOCXPQM-UHFFFAOYSA-N
XLogP2.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide (CID 3240900) is 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3C)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is RNZNIDGDOCXPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-18-9-11-21(12-10-18)29(27,28)25-16-5-8-20(17-25)22(26)23-13-6-15-24-14-4-3-7-19(24)2/h9-12,19-20H,3-8,13-17H2,1-2H3,(H,23,26).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 3240900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).