2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C20H24N4O8S3 — CID 24980255

IUPAC2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H24N4O8S3/c25-19(15-17-4-5-20(33-17)35(30,31)23-10-12-32-13-11-23)21-6-8-22(9-7-21)34(28,29)18-3-1-2-16(14-18)24(26)27/h1-5,14H,6-13,15H2
InChIKeyIFRSXXILHIDJOJ-UHFFFAOYSA-N
MW544.63 g/mol
LogP0.75
Rot. Bonds7

About 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 24980255) has the molecular formula C20H24N4O8S3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID24980255
Molecular FormulaC20H24N4O8S3
Molecular Weight544.63 g/mol
Exact Mass544.08
IUPAC Name2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H24N4O8S3/c25-19(15-17-4-5-20(33-17)35(30,31)23-10-12-32-13-11-23)21-6-8-22(9-7-21)34(28,29)18-3-1-2-16(14-18)24(26)27/h1-5,14H,6-13,15H2
InChIKeyIFRSXXILHIDJOJ-UHFFFAOYSA-N
XLogP0.75
TPSA147.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 24980255) is 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is IFRSXXILHIDJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O8S3/c25-19(15-17-4-5-20(33-17)35(30,31)23-10-12-32-13-11-23)21-6-8-22(9-7-21)34(28,29)18-3-1-2-16(14-18)24(26)27/h1-5,14H,6-13,15H2.
What are the key properties of 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 544.63 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24980255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).