N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid

C22H33N3O8S — CID 649812

IUPACN-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CNCC2CCCO2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H31N3O4S.C2H2O4/c1-15-5-3-6-16(2)23(15)28(25,26)19-10-8-17(9-11-19)22-20(24)14-21-13-18-7-4-12-27-18;3-1(4)2(5)6/h8-11,15-16,18,21H,3-7,12-14H2,1-2H3,(H,22,24);(H,3,4)(H,5,6)
InChIKeySQHHNRCHRXGIJS-UHFFFAOYSA-N
MW499.59 g/mol
LogP1.50
Rot. Bonds7

About N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid

N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid (PubChem CID 649812) has the molecular formula C22H33N3O8S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid.

Molecular Properties

Compound NameN-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid
PubChem CID649812
Molecular FormulaC22H33N3O8S
Molecular Weight499.59 g/mol
Exact Mass499.20
IUPAC NameN-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CNCC2CCCO2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H31N3O4S.C2H2O4/c1-15-5-3-6-16(2)23(15)28(25,26)19-10-8-17(9-11-19)22-20(24)14-21-13-18-7-4-12-27-18;3-1(4)2(5)6/h8-11,15-16,18,21H,3-7,12-14H2,1-2H3,(H,22,24);(H,3,4)(H,5,6)
InChIKeySQHHNRCHRXGIJS-UHFFFAOYSA-N
XLogP1.50
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid?
The IUPAC name of N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid (CID 649812) is N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid.
What is the SMILES notation for N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid?
The canonical SMILES for N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid is CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CNCC2CCCO2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid?
The InChIKey is SQHHNRCHRXGIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S.C2H2O4/c1-15-5-3-6-16(2)23(15)28(25,26)19-10-8-17(9-11-19)22-20(24)14-21-13-18-7-4-12-27-18;3-1(4)2(5)6/h8-11,15-16,18,21H,3-7,12-14H2,1-2H3,(H,22,24);(H,3,4)(H,5,6).
What are the key properties of N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid?
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid has a molecular weight of 499.59 g/mol, XLogP of 1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(oxolan-2-ylmethylamino)acetamide;oxalic acid is sourced from PubChem (CID 649812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).