1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine

C22H23N3O4S — CID 133393177

IUPAC1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(Cc3cccc4ccccc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H23N3O4S/c1-30(28,29)21-11-5-10-20(22(21)25(26)27)24-14-12-23(13-15-24)16-18-8-4-7-17-6-2-3-9-19(17)18/h2-11H,12-16H2,1H3
InChIKeyPRWSFXIAZIAAFK-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.47
Rot. Bonds5

About 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine

1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine (PubChem CID 133393177) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
PubChem CID133393177
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(Cc3cccc4ccccc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H23N3O4S/c1-30(28,29)21-11-5-10-20(22(21)25(26)27)24-14-12-23(13-15-24)16-18-8-4-7-17-6-2-3-9-19(17)18/h2-11H,12-16H2,1H3
InChIKeyPRWSFXIAZIAAFK-UHFFFAOYSA-N
XLogP3.47
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)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

1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 133393594
1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133413856
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one
CID 150203316

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine?
The IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine (CID 133393177) is 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine.
What is the SMILES notation for 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine?
The canonical SMILES for 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine is CS(=O)(=O)c1cccc(N2CCN(Cc3cccc4ccccc34)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine?
The InChIKey is PRWSFXIAZIAAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-30(28,29)21-11-5-10-20(22(21)25(26)27)24-14-12-23(13-15-24)16-18-8-4-7-17-6-2-3-9-19(17)18/h2-11H,12-16H2,1H3.
What are the key properties of 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine?
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine has a molecular weight of 425.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine is sourced from PubChem (CID 133393177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).