bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate

C18H34N4O8S2 — CID 170922093

IUPACbis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate
SMILESCC1CCN(S(=O)(=O)CCNOC(=O)C(=O)ONCCS(=O)(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C18H34N4O8S2/c1-15-3-9-21(10-4-15)31(25,26)13-7-19-29-17(23)18(24)30-20-8-14-32(27,28)22-11-5-16(2)6-12-22/h15-16,19-20H,3-14H2,1-2H3
InChIKeyQVQAEJLIAPZEDV-UHFFFAOYSA-N
MW498.62 g/mol
LogP-0.79
Rot. Bonds10

About bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate

bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate (PubChem CID 170922093) has the molecular formula C18H34N4O8S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate.

Molecular Properties

Compound Namebis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate
PubChem CID170922093
Molecular FormulaC18H34N4O8S2
Molecular Weight498.62 g/mol
Exact Mass498.18
IUPAC Namebis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate
SMILESCC1CCN(S(=O)(=O)CCNOC(=O)C(=O)ONCCS(=O)(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C18H34N4O8S2/c1-15-3-9-21(10-4-15)31(25,26)13-7-19-29-17(23)18(24)30-20-8-14-32(27,28)22-11-5-16(2)6-12-22/h15-16,19-20H,3-14H2,1-2H3
InChIKeyQVQAEJLIAPZEDV-UHFFFAOYSA-N
XLogP-0.79
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethylsulfonyl)-4-methylpiperidine
CID 60722884
5-(4-methylpiperidin-1-yl)sulfonylpentanoic acid
CID 28704901
N-[3-(4-methylpiperidin-1-yl)propyl]-1-propylsulfonylpiperidine-4-carboxamide
CID 4531205
1-(4-chlorobutylsulfonyl)-4-methylpiperidine
CID 28704646
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
1-butylsulfonyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperidine-4-carboxamide
CID 55980877
2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 62854305
2-methoxy-N-[(1-propylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878755
1-(2-methylsulfonylethylsulfonyl)-N-propylpiperidin-4-amine
CID 55173688
1-propylsulfonylpiperidine-4-carboxamide
CID 6473107
N-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
CID 75537886

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate?
The IUPAC name of bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate (CID 170922093) is bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate.
What is the SMILES notation for bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate?
The canonical SMILES for bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate is CC1CCN(S(=O)(=O)CCNOC(=O)C(=O)ONCCS(=O)(=O)N2CCC(C)CC2)CC1.
What is the InChIKey of bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate?
The InChIKey is QVQAEJLIAPZEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O8S2/c1-15-3-9-21(10-4-15)31(25,26)13-7-19-29-17(23)18(24)30-20-8-14-32(27,28)22-11-5-16(2)6-12-22/h15-16,19-20H,3-14H2,1-2H3.
What are the key properties of bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate?
bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate has a molecular weight of 498.62 g/mol, XLogP of -0.79, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate is sourced from PubChem (CID 170922093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).