(4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C19H20ClN3O5S — CID 27231446

IUPAC(4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(C)c1
InChIInChI=1S/C19H20ClN3O5S/c1-13-3-6-18(14(2)11-13)29(27,28)22-9-7-21(8-10-22)19(24)16-5-4-15(20)12-17(16)23(25)26/h3-6,11-12H,7-10H2,1-2H3
InChIKeyODSBWLILBYPYJE-UHFFFAOYSA-N
MW437.91 g/mol
LogP3.01
Rot. Bonds4

About (4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

(4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 27231446) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID27231446
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name(4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(C)c1
InChIInChI=1S/C19H20ClN3O5S/c1-13-3-6-18(14(2)11-13)29(27,28)22-9-7-21(8-10-22)19(24)16-5-4-15(20)12-17(16)23(25)26/h3-6,11-12H,7-10H2,1-2H3
InChIKeyODSBWLILBYPYJE-UHFFFAOYSA-N
XLogP3.01
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.01
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-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27562395
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
CID 17470269
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(2,4-dichlorophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4807172
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 86879585
(5-chlorothiophen-2-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4808834
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 27231446) is (4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(C)c1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ODSBWLILBYPYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-13-3-6-18(14(2)11-13)29(27,28)22-9-7-21(8-10-22)19(24)16-5-4-15(20)12-17(16)23(25)26/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
(4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 437.91 g/mol, XLogP of 3.01, 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-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 27231446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).