2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C18H18ClN3O7S2 — CID 24559671

IUPAC2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O7S2/c19-14-1-5-16(6-2-14)30(26,27)13-18(23)20-9-11-21(12-10-20)31(28,29)17-7-3-15(4-8-17)22(24)25/h1-8H,9-13H2
InChIKeySRRJQFMPJSHSOJ-UHFFFAOYSA-N
MW487.94 g/mol
LogP1.55
Rot. Bonds6

About 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 24559671) has the molecular formula C18H18ClN3O7S2 and a molecular weight of 487.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID24559671
Molecular FormulaC18H18ClN3O7S2
Molecular Weight487.94 g/mol
Exact Mass487.03
IUPAC Name2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O7S2/c19-14-1-5-16(6-2-14)30(26,27)13-18(23)20-9-11-21(12-10-20)31(28,29)17-7-3-15(4-8-17)22(24)25/h1-8H,9-13H2
InChIKeySRRJQFMPJSHSOJ-UHFFFAOYSA-N
XLogP1.55
TPSA134.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
3-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 4587411
2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115802
2-(2-methoxyethoxy)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39768937
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone
CID 9082198
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 17374689
2-(4-chlorophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 78761127
(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496267
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 24559671) is 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is SRRJQFMPJSHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O7S2/c19-14-1-5-16(6-2-14)30(26,27)13-18(23)20-9-11-21(12-10-20)31(28,29)17-7-3-15(4-8-17)22(24)25/h1-8H,9-13H2.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 487.94 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24559671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).