1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine

C12H16ClN3O4S — CID 63909233

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
SMILESCC1CNCC(C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClN3O4S/c1-8-6-14-7-9(2)15(8)21(19,20)12-5-10(16(17)18)3-4-11(12)13/h3-5,8-9,14H,6-7H2,1-2H3
InChIKeyBYBRFZDOFXWCTL-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.62
Rot. Bonds3

About 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine

1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine (PubChem CID 63909233) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
PubChem CID63909233
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
SMILESCC1CNCC(C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClN3O4S/c1-8-6-14-7-9(2)15(8)21(19,20)12-5-10(16(17)18)3-4-11(12)13/h3-5,8-9,14H,6-7H2,1-2H3
InChIKeyBYBRFZDOFXWCTL-UHFFFAOYSA-N
XLogP1.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.62
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'}

Analyze 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine 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-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine
CID 43429161
1-(2-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
CID 63911398
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
4-(2-chloro-5-nitrophenyl)sulfonyl-2-methylmorpholine
CID 43394184
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine
CID 107070692
2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685707
2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine
CID 63910802
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidin-2-amine
CID 43101946
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline
CID 104968713

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine (CID 63909233) is 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine is CC1CNCC(C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine?
The InChIKey is BYBRFZDOFXWCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-8-6-14-7-9(2)15(8)21(19,20)12-5-10(16(17)18)3-4-11(12)13/h3-5,8-9,14H,6-7H2,1-2H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine?
1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine has a molecular weight of 333.80 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine is sourced from PubChem (CID 63909233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).