1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine

C16H16Cl2N4O4S — CID 133400573

IUPAC1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1cc(N2CCN(c3ncc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16Cl2N4O4S/c1-27(25,26)15-9-12(2-3-14(15)22(23)24)20-4-6-21(7-5-20)16-13(18)8-11(17)10-19-16/h2-3,8-10H,4-7H2,1H3
InChIKeyGNNNNQHGVUUZKX-UHFFFAOYSA-N
MW431.30 g/mol
LogP3.03
Rot. Bonds4

About 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine

1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine (PubChem CID 133400573) has the molecular formula C16H16Cl2N4O4S and a molecular weight of 431.30 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
PubChem CID133400573
Molecular FormulaC16H16Cl2N4O4S
Molecular Weight431.30 g/mol
Exact Mass430.03
IUPAC Name1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1cc(N2CCN(c3ncc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16Cl2N4O4S/c1-27(25,26)15-9-12(2-3-14(15)22(23)24)20-4-6-21(7-5-20)16-13(18)8-11(17)10-19-16/h2-3,8-10H,4-7H2,1H3
InChIKeyGNNNNQHGVUUZKX-UHFFFAOYSA-N
XLogP3.03
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine 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

4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
CID 133391314
6-chloro-2-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133405075
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192
4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]phenol
CID 4822698
2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332776
4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 55807852
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458654
N-[1-(3,5-dichloro-2-pyridinyl)-4-nitropyrazol-5-yl]methanesulfonamide
CID 21291161
3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133412591
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-propan-2-ylaniline
CID 2980468

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine?
The IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine (CID 133400573) is 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine?
The canonical SMILES for 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine is CS(=O)(=O)c1cc(N2CCN(c3ncc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine?
The InChIKey is GNNNNQHGVUUZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O4S/c1-27(25,26)15-9-12(2-3-14(15)22(23)24)20-4-6-21(7-5-20)16-13(18)8-11(17)10-19-16/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine?
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine has a molecular weight of 431.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine is sourced from PubChem (CID 133400573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).