2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine

C19H21N5O4S — CID 18101778

IUPAC2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
SMILESCS(=O)(=O)c1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O4S/c1-29(27,28)16-5-6-17(18(12-16)24(25)26)22-10-8-21(9-11-22)13-15-14-23-7-3-2-4-19(23)20-15/h2-7,12,14H,8-11,13H2,1H3
InChIKeyWNDXNANWJGGLCZ-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.97
Rot. Bonds5

About 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine

2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine (PubChem CID 18101778) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
PubChem CID18101778
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
SMILESCS(=O)(=O)c1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O4S/c1-29(27,28)16-5-6-17(18(12-16)24(25)26)22-10-8-21(9-11-22)13-15-14-23-7-3-2-4-19(23)20-15/h2-7,12,14H,8-11,13H2,1H3
InChIKeyWNDXNANWJGGLCZ-UHFFFAOYSA-N
XLogP1.97
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 24528669
2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 18101780
4-[2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 24561483
1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30645578
6-bromo-2-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 56555408
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 55447351
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 4701931
6-chloro-2-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133405075
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 22197062
6-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N,N-di(propan-2-yl)pyridine-3-sulfonamide
CID 55470803
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine?
The IUPAC name of 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine (CID 18101778) is 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine is CS(=O)(=O)c1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine?
The InChIKey is WNDXNANWJGGLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-29(27,28)16-5-6-17(18(12-16)24(25)26)22-10-8-21(9-11-22)13-15-14-23-7-3-2-4-19(23)20-15/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine?
2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine has a molecular weight of 415.48 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 18101778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).