2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride

C18H22ClN3O5S — CID 120763348

IUPAC2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
SMILESCOc1ccccc1C1CNCCN1S(=O)(=O)Cc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H21N3O5S.ClH/c1-26-18-8-3-2-7-16(18)17-12-19-9-10-20(17)27(24,25)13-14-5-4-6-15(11-14)21(22)23;/h2-8,11,17,19H,9-10,12-13H2,1H3;1H
InChIKeyXIBKPXRPWHYXKO-UHFFFAOYSA-N
MW427.91 g/mol
LogP2.50
Rot. Bonds6

About 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride

2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride (PubChem CID 120763348) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
PubChem CID120763348
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Name2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
SMILESCOc1ccccc1C1CNCCN1S(=O)(=O)Cc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H21N3O5S.ClH/c1-26-18-8-3-2-7-16(18)17-12-19-9-10-20(17)27(24,25)13-14-5-4-6-15(11-14)21(22)23;/h2-8,11,17,19H,9-10,12-13H2,1H3;1H
InChIKeyXIBKPXRPWHYXKO-UHFFFAOYSA-N
XLogP2.50
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.50
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[(2-methoxy-5-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120753678
1-(3-ethylphenyl)sulfonyl-2-(2-methoxyphenyl)piperazine
CID 120763268
1-(cyclohexylmethylsulfonyl)-2-(2-methoxyphenyl)piperazine
CID 120763181
N,N-diethyl-2-(2-methoxyphenyl)piperazine-1-sulfonamide;hydrochloride
CID 120763279
2-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperazine;hydrochloride
CID 120763094
1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine
CID 120767488
1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846326
(3-fluoro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735241
(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
CID 120717167
2-(2-methoxyphenyl)-1-(2-methylphenyl)sulfonylpiperazine;hydrochloride
CID 120763471
1-(2,4-difluorophenyl)sulfonyl-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120763166
2-(2-methoxyphenyl)-1-piperidin-1-ylsulfonylpiperazine
CID 120763163

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride?
The IUPAC name of 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride (CID 120763348) is 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride is COc1ccccc1C1CNCCN1S(=O)(=O)Cc1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride?
The InChIKey is XIBKPXRPWHYXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S.ClH/c1-26-18-8-3-2-7-16(18)17-12-19-9-10-20(17)27(24,25)13-14-5-4-6-15(11-14)21(22)23;/h2-8,11,17,19H,9-10,12-13H2,1H3;1H.
What are the key properties of 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride?
2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride has a molecular weight of 427.91 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride is sourced from PubChem (CID 120763348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).