1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine

C19H23N3O5S — CID 8746545

IUPAC1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCc1ccccc1OCCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23N3O5S/c1-16-6-2-4-8-18(16)27-15-14-20-10-12-21(13-11-20)28(25,26)19-9-5-3-7-17(19)22(23)24/h2-9H,10-15H2,1H3
InChIKeyFBRCDNUBKNXXKL-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.29
Rot. Bonds7

About 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine

1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 8746545) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID8746545
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCc1ccccc1OCCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23N3O5S/c1-16-6-2-4-8-18(16)27-15-14-20-10-12-21(13-11-20)28(25,26)19-9-5-3-7-17(19)22(23)24/h2-9H,10-15H2,1H3
InChIKeyFBRCDNUBKNXXKL-UHFFFAOYSA-N
XLogP2.29
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.29
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-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine 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

2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
1-(4-fluoro-2-methylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110410093
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110638277
1-[2-(2-methylphenoxy)ethyl]-4-(3-methylphenyl)sulfonylpiperazine
CID 110638281
1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 55832746
1-[2-(2-chlorophenoxy)ethyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391115
1-[2-(4-methylphenoxy)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 110638181
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 17060368
1-(2-fluorophenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium
CID 8749090
3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 55860399

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine (CID 8746545) is 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine is Cc1ccccc1OCCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is FBRCDNUBKNXXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-16-6-2-4-8-18(16)27-15-14-20-10-12-21(13-11-20)28(25,26)19-9-5-3-7-17(19)22(23)24/h2-9H,10-15H2,1H3.
What are the key properties of 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine?
1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 405.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 8746545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).