1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride

C18H21ClFN3O4S — CID 120764483

IUPAC1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c1C.Cl
InChIInChI=1S/C18H20FN3O4S.ClH/c1-12-6-7-16(22(23)24)18(13(12)2)27(25,26)21-9-8-20-11-17(21)14-4-3-5-15(19)10-14;/h3-7,10,17,20H,8-9,11H2,1-2H3;1H
InChIKeyFBUMZNROGXGUQB-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.11
Rot. Bonds4

About 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride

1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride (PubChem CID 120764483) has the molecular formula C18H21ClFN3O4S and a molecular weight of 429.90 g/mol. Its IUPAC name is 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
PubChem CID120764483
Molecular FormulaC18H21ClFN3O4S
Molecular Weight429.90 g/mol
Exact Mass429.09
IUPAC Name1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c1C.Cl
InChIInChI=1S/C18H20FN3O4S.ClH/c1-12-6-7-16(22(23)24)18(13(12)2)27(25,26)21-9-8-20-11-17(21)14-4-3-5-15(19)10-14;/h3-7,10,17,20H,8-9,11H2,1-2H3;1H
InChIKeyFBUMZNROGXGUQB-UHFFFAOYSA-N
XLogP3.11
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.11
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

2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
CID 120764749
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989
2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764720
2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120776785
1-(2,6-dimethoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764422
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(3-fluorophenyl)piperazine
CID 120764645
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylaniline;hydrochloride
CID 120764419
1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764493
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 120737093

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
The IUPAC name of 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride (CID 120764483) is 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c1C.Cl.
What is the InChIKey of 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
The InChIKey is FBUMZNROGXGUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S.ClH/c1-12-6-7-16(22(23)24)18(13(12)2)27(25,26)21-9-8-20-11-17(21)14-4-3-5-15(19)10-14;/h3-7,10,17,20H,8-9,11H2,1-2H3;1H.
What are the key properties of 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride has a molecular weight of 429.90 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride is sourced from PubChem (CID 120764483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).