1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone

C22H29N3O7S3 — CID 24981970

IUPAC1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1
InChIInChI=1S/C22H29N3O7S3/c1-2-32-18-3-6-20(7-4-18)34(27,28)24-11-9-23(10-12-24)21(26)17-19-5-8-22(33-19)35(29,30)25-13-15-31-16-14-25/h3-8H,2,9-17H2,1H3
InChIKeyWSUYHBAUOPTBPF-UHFFFAOYSA-N
MW543.69 g/mol
LogP1.24
Rot. Bonds8

About 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone (PubChem CID 24981970) has the molecular formula C22H29N3O7S3 and a molecular weight of 543.69 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
PubChem CID24981970
Molecular FormulaC22H29N3O7S3
Molecular Weight543.69 g/mol
Exact Mass543.12
IUPAC Name1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1
InChIInChI=1S/C22H29N3O7S3/c1-2-32-18-3-6-20(7-4-18)34(27,28)24-11-9-23(10-12-24)21(26)17-19-5-8-22(33-19)35(29,30)25-13-15-31-16-14-25/h3-8H,2,9-17H2,1H3
InChIKeyWSUYHBAUOPTBPF-UHFFFAOYSA-N
XLogP1.24
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
The IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone (CID 24981970) is 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1.
What is the InChIKey of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
The InChIKey is WSUYHBAUOPTBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S3/c1-2-32-18-3-6-20(7-4-18)34(27,28)24-11-9-23(10-12-24)21(26)17-19-5-8-22(33-19)35(29,30)25-13-15-31-16-14-25/h3-8H,2,9-17H2,1H3.
What are the key properties of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone has a molecular weight of 543.69 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone is sourced from PubChem (CID 24981970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).