1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine

C11H14ClN3O4S — CID 2855626

IUPAC1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C11H14ClN3O4S/c1-20(18,19)14-6-4-13(5-7-14)11-3-2-9(15(16)17)8-10(11)12/h2-3,8H,4-7H2,1H3
InChIKeyCQONULVPXIUROW-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.33
Rot. Bonds3

About 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine

1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine (PubChem CID 2855626) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
PubChem CID2855626
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C11H14ClN3O4S/c1-20(18,19)14-6-4-13(5-7-14)11-3-2-9(15(16)17)8-10(11)12/h2-3,8H,4-7H2,1H3
InChIKeyCQONULVPXIUROW-UHFFFAOYSA-N
XLogP1.33
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine
CID 59549070
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine (CID 2855626) is 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine?
The InChIKey is CQONULVPXIUROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c1-20(18,19)14-6-4-13(5-7-14)11-3-2-9(15(16)17)8-10(11)12/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine?
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine has a molecular weight of 319.77 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 2855626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).