(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone

C17H15Cl2N3O5S — CID 27562395

IUPAC(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H15Cl2N3O5S/c18-12-2-1-3-14(10-12)28(26,27)21-8-6-20(7-9-21)17(23)15-5-4-13(19)11-16(15)22(24)25/h1-5,10-11H,6-9H2
InChIKeyNQYXVKAOLLNDTA-UHFFFAOYSA-N
MW444.30 g/mol
LogP3.05
Rot. Bonds4

About (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone

(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 27562395) has the molecular formula C17H15Cl2N3O5S and a molecular weight of 444.30 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID27562395
Molecular FormulaC17H15Cl2N3O5S
Molecular Weight444.30 g/mol
Exact Mass443.01
IUPAC Name(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H15Cl2N3O5S/c18-12-2-1-3-14(10-12)28(26,27)21-8-6-20(7-9-21)17(23)15-5-4-13(19)11-16(15)22(24)25/h1-5,10-11H,6-9H2
InChIKeyNQYXVKAOLLNDTA-UHFFFAOYSA-N
XLogP3.05
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 27562409
(4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27231446
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 27829270
[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16797607
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654
(5-bromo-2-hydroxyphenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163262
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 9111621
4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 46663670
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone (CID 27562395) is (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is NQYXVKAOLLNDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5S/c18-12-2-1-3-14(10-12)28(26,27)21-8-6-20(7-9-21)17(23)15-5-4-13(19)11-16(15)22(24)25/h1-5,10-11H,6-9H2.
What are the key properties of (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 444.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 27562395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).