N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide

C21H31N3O5S — CID 18574393

IUPACN-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C21H31N3O5S/c1-16-7-9-19(10-8-16)30(27,28)24-13-3-2-5-17(24)11-12-22-20(25)21(26)23-15-18-6-4-14-29-18/h7-10,17-18H,2-6,11-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyOIMMMHOBHQVJNK-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.34
Rot. Bonds7

About N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide

N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide (PubChem CID 18574393) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
PubChem CID18574393
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC NameN-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C21H31N3O5S/c1-16-7-9-19(10-8-16)30(27,28)24-13-3-2-5-17(24)11-12-22-20(25)21(26)23-15-18-6-4-14-29-18/h7-10,17-18H,2-6,11-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyOIMMMHOBHQVJNK-UHFFFAOYSA-N
XLogP1.34
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide (CID 18574393) is N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide is Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)cc1.
What is the InChIKey of N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The InChIKey is OIMMMHOBHQVJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-16-7-9-19(10-8-16)30(27,28)24-13-3-2-5-17(24)11-12-22-20(25)21(26)23-15-18-6-4-14-29-18/h7-10,17-18H,2-6,11-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide has a molecular weight of 437.56 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 18574393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).