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

C12H16ClN3O4S — CID 2887865

IUPAC4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(C)(=O)=O
InChIInChI=1S/C12H16ClN3O4S/c1-9-8-14(5-6-15(9)21(2,19)20)12-4-3-10(16(17)18)7-11(12)13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyYGCSFYWXSMBDES-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.72
Rot. Bonds3

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

4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine (PubChem CID 2887865) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine.

Molecular Properties

Compound Name4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
PubChem CID2887865
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(C)(=O)=O
InChIInChI=1S/C12H16ClN3O4S/c1-9-8-14(5-6-15(9)21(2,19)20)12-4-3-10(16(17)18)7-11(12)13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyYGCSFYWXSMBDES-UHFFFAOYSA-N
XLogP1.72
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.72
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'}

Analyze 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Chloro-4-nitrophenyl)piperazine
CID 2771331
1-(2-Chloro-4-nitrophenyl)-4-methylpiperazine
CID 2837294
4-(4-Chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
CID 2887593
1-(4-Chloro-2-nitrophenyl)-4-(methylsulfonyl)piperazine
CID 2887760
1-(2-Chloro-6-nitrophenyl)-4-methylsulfonylpiperazine
CID 2888420
N-[3-chloro-4-(1-piperidinyl)phenyl]methanesulfonamide
CID 971464
1-(2-Chloro-4-nitrophenyl)-3-methylpiperazine hydrochloride
CID 2771392
N-[3-(2-Chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide
CID 603979
(2-(p-(4-Nitro-2-chlorophenylazo)-N-ethylanilino)ethyl)trimethylammonium methyl sulfate
CID 161041
1-(2-Chloro-6-nitrophenyl)-4-(ethylsulfonyl)piperazine
CID 2913909
1-(4-Chloro-2-nitrophenyl)-4-(ethylsulfonyl)piperazine
CID 2941866
N-{3-[(2-chloro-6-nitrophenyl)amino]propyl}methanesulfonamide
CID 3138170

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine?
The IUPAC name of 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine (CID 2887865) is 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine.
What is the SMILES notation for 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine?
The canonical SMILES for 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine is CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(C)(=O)=O.
What is the InChIKey of 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine?
The InChIKey is YGCSFYWXSMBDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-9-8-14(5-6-15(9)21(2,19)20)12-4-3-10(16(17)18)7-11(12)13/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine?
4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine has a molecular weight of 333.80 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine is sourced from PubChem (CID 2887865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).