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

C12H16ClN3O4S — CID 2887593

IUPAC4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1S(C)(=O)=O
InChIInChI=1S/C12H16ClN3O4S/c1-9-8-14(5-6-15(9)21(2,19)20)11-4-3-10(13)7-12(11)16(17)18/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyBZERGBHMTPXECF-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.72
Rot. Bonds3

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

4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine (PubChem CID 2887593) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
PubChem CID2887593
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1S(C)(=O)=O
InChIInChI=1S/C12H16ClN3O4S/c1-9-8-14(5-6-15(9)21(2,19)20)11-4-3-10(13)7-12(11)16(17)18/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyBZERGBHMTPXECF-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-chloro-2-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-(4-Chloro-2-nitrophenyl)pyrrolidine
CID 285321
1-(5-Chloro-2-nitrophenyl)piperidine
CID 3096079
4-(2-Chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
CID 2887865
1-(4-Chloro-2-nitrophenyl)-4-(methylsulfonyl)piperazine
CID 2887760
1-(2-Chloro-6-nitrophenyl)-4-methylsulfonylpiperazine
CID 2888420
1-(5-Chloro-2-nitrophenyl)pyrrolidine
CID 3096078
1-(4-Chloro-2-nitrophenyl)piperidine
CID 285318
Aniline, 4-chloro-N-(2-(diethylamino)ethyl)-2-nitro-
CID 32210
1-(4-Chloro-2-nitrophenyl)piperazine hydrochloride
CID 2771405
N-[3-(4-Chloro-2-nitro-phenylamino)-propyl]-methanesulfonamide
CID 604059
N-{2-[(5-chloro-2-nitrophenyl)amino]ethyl}methanesulfonamide
CID 2883355
N-[3-(4-Chloro-2-nitroanilino)propyl]benzenesulfonamide
CID 555715

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine (CID 2887593) is 4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine is CC1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1S(C)(=O)=O.
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine?
The InChIKey is BZERGBHMTPXECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-9-8-14(5-6-15(9)21(2,19)20)11-4-3-10(13)7-12(11)16(17)18/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 4-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine?
4-(4-chloro-2-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-(4-chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine is sourced from PubChem (CID 2887593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).