1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine

C16H18N4O5S — CID 9111511

IUPAC1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H18N4O5S/c1-25-13-4-6-14(7-5-13)26(23,24)19-11-9-18(10-12-19)16-15(20(21)22)3-2-8-17-16/h2-8H,9-12H2,1H3
InChIKeySYIVRSOOMBHQSH-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.51
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine

1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine (PubChem CID 9111511) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
PubChem CID9111511
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H18N4O5S/c1-25-13-4-6-14(7-5-13)26(23,24)19-11-9-18(10-12-19)16-15(20(21)22)3-2-8-17-16/h2-8H,9-12H2,1H3
InChIKeySYIVRSOOMBHQSH-UHFFFAOYSA-N
XLogP1.51
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.51
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-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)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-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26437253
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
1-(4-methoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 1122437
1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 63664883
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567
1-(2,4-difluorophenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 8567614
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine (CID 9111511) is 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine is COc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is SYIVRSOOMBHQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-25-13-4-6-14(7-5-13)26(23,24)19-11-9-18(10-12-19)16-15(20(21)22)3-2-8-17-16/h2-8H,9-12H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine?
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 378.41 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 9111511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).