1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium

C18H22N3O5S+ — CID 7336674

IUPAC1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C18H21N3O5S/c1-26-17-6-2-4-15(12-17)14-19-8-10-20(11-9-19)27(24,25)18-7-3-5-16(13-18)21(22)23/h2-7,12-13H,8-11,14H2,1H3/p+1
InChIKeyRWAHFCNFECQNOL-UHFFFAOYSA-O
MW392.46 g/mol
LogP0.69
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium

1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium (PubChem CID 7336674) has the molecular formula C18H22N3O5S+ and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
PubChem CID7336674
Molecular FormulaC18H22N3O5S+
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C18H21N3O5S/c1-26-17-6-2-4-15(12-17)14-19-8-10-20(11-9-19)27(24,25)18-7-3-5-16(13-18)21(22)23/h2-7,12-13H,8-11,14H2,1H3/p+1
InChIKeyRWAHFCNFECQNOL-UHFFFAOYSA-O
XLogP0.69
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036436
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium (CID 7336674) is 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium is COc1cccc(C[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium?
The InChIKey is RWAHFCNFECQNOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O5S/c1-26-17-6-2-4-15(12-17)14-19-8-10-20(11-9-19)27(24,25)18-7-3-5-16(13-18)21(22)23/h2-7,12-13H,8-11,14H2,1H3/p+1.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium?
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium has a molecular weight of 392.46 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 7336674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).