2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride

C17H19Cl2N3O4S — CID 120776785

IUPAC2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H18ClN3O4S.ClH/c1-12-5-6-15(10-16(12)21(22)23)26(24,25)20-8-7-19-11-17(20)13-3-2-4-14(18)9-13;/h2-6,9-10,17,19H,7-8,11H2,1H3;1H
InChIKeyDSFYKTNDXHHSKO-UHFFFAOYSA-N
MW432.33 g/mol
LogP3.31
Rot. Bonds4

About 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride

2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride (PubChem CID 120776785) has the molecular formula C17H19Cl2N3O4S and a molecular weight of 432.33 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
PubChem CID120776785
Molecular FormulaC17H19Cl2N3O4S
Molecular Weight432.33 g/mol
Exact Mass431.05
IUPAC Name2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H18ClN3O4S.ClH/c1-12-5-6-15(10-16(12)21(22)23)26(24,25)20-8-7-19-11-17(20)13-3-2-4-14(18)9-13;/h2-6,9-10,17,19H,7-8,11H2,1H3;1H
InChIKeyDSFYKTNDXHHSKO-UHFFFAOYSA-N
XLogP3.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzamide
CID 120776834
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
CID 120764749
1-(benzenesulfonyl)-2-(3-chlorophenyl)piperazine
CID 120776858
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764720
1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764483
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 120776845
2-(3-chlorophenyl)-1-(2,3-difluorophenyl)sulfonylpiperazine;hydrochloride
CID 120777039
2-(3-chlorophenyl)-1-(2,6-dimethoxyphenyl)sulfonylpiperazine
CID 120776752
1-(3-chlorophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763595
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 120777003
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride?
The IUPAC name of 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride (CID 120776785) is 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride?
The canonical SMILES for 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride is Cc1ccc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride?
The InChIKey is DSFYKTNDXHHSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S.ClH/c1-12-5-6-15(10-16(12)21(22)23)26(24,25)20-8-7-19-11-17(20)13-3-2-4-14(18)9-13;/h2-6,9-10,17,19H,7-8,11H2,1H3;1H.
What are the key properties of 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride?
2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride has a molecular weight of 432.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 120776785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).