2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C19H17ClN4O5S2 — CID 41115802

IUPAC2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C19H17ClN4O5S2/c20-13-1-4-15(5-2-13)31(28,29)12-18(25)22-7-9-23(10-8-22)19-21-16-6-3-14(24(26)27)11-17(16)30-19/h1-6,11H,7-10,12H2
InChIKeyUNFSLKBDJVWIJK-UHFFFAOYSA-N
MW480.96 g/mol
LogP2.98
Rot. Bonds5

About 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 41115802) has the molecular formula C19H17ClN4O5S2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID41115802
Molecular FormulaC19H17ClN4O5S2
Molecular Weight480.96 g/mol
Exact Mass480.03
IUPAC Name2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C19H17ClN4O5S2/c20-13-1-4-15(5-2-13)31(28,29)12-18(25)22-7-9-23(10-8-22)19-21-16-6-3-14(24(26)27)11-17(16)30-19/h1-6,11H,7-10,12H2
InChIKeyUNFSLKBDJVWIJK-UHFFFAOYSA-N
XLogP2.98
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 41115377
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115804
3-(4-methylphenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115798
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
2-(4-methylsulfanylphenyl)-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41126496
2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115912
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43982357
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274586
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475
2-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 26843241
2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24559671

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 41115802) is 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is O=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is UNFSLKBDJVWIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S2/c20-13-1-4-15(5-2-13)31(28,29)12-18(25)22-7-9-23(10-8-22)19-21-16-6-3-14(24(26)27)11-17(16)30-19/h1-6,11H,7-10,12H2.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 480.96 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 41115802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).