N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

C24H31N3O9S — CID 653380

IUPACN-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H29N3O5S.C2H2O4/c1-4-30-21-10-5-18(15-22(21)29-3)16-24-11-13-25(14-12-24)31(27,28)20-8-6-19(7-9-20)23-17(2)26;3-1(4)2(5)6/h5-10,15H,4,11-14,16H2,1-3H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyBCYIZNGKOSTDOK-UHFFFAOYSA-N
MW537.59 g/mol
LogP1.71
Rot. Bonds8

About N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (PubChem CID 653380) has the molecular formula C24H31N3O9S and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
PubChem CID653380
Molecular FormulaC24H31N3O9S
Molecular Weight537.59 g/mol
Exact Mass537.18
IUPAC NameN-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H29N3O5S.C2H2O4/c1-4-30-21-10-5-18(15-22(21)29-3)16-24-11-13-25(14-12-24)31(27,28)20-8-6-19(7-9-20)23-17(2)26;3-1(4)2(5)6/h5-10,15H,4,11-14,16H2,1-3H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyBCYIZNGKOSTDOK-UHFFFAOYSA-N
XLogP1.71
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The IUPAC name of N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (CID 653380) is N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.
What is the SMILES notation for N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The canonical SMILES for N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The InChIKey is BCYIZNGKOSTDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S.C2H2O4/c1-4-30-21-10-5-18(15-22(21)29-3)16-24-11-13-25(14-12-24)31(27,28)20-8-6-19(7-9-20)23-17(2)26;3-1(4)2(5)6/h5-10,15H,4,11-14,16H2,1-3H3,(H,23,26);(H,3,4)(H,5,6).
What are the key properties of N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid has a molecular weight of 537.59 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is sourced from PubChem (CID 653380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).