1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium

C19H24N3O5S+ — CID 9036436

IUPAC1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](CCCOc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3O5S/c23-22(24)17-6-4-9-19(16-17)28(25,26)21-13-11-20(12-14-21)10-5-15-27-18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2/p+1
InChIKeyNTONTMDHIDBVDW-UHFFFAOYSA-O
MW406.48 g/mol
LogP0.95
Rot. Bonds8

About 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium

1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium (PubChem CID 9036436) has the molecular formula C19H24N3O5S+ and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
PubChem CID9036436
Molecular FormulaC19H24N3O5S+
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](CCCOc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3O5S/c23-22(24)17-6-4-9-19(16-17)28(25,26)21-13-11-20(12-14-21)10-5-15-27-18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2/p+1
InChIKeyNTONTMDHIDBVDW-UHFFFAOYSA-O
XLogP0.95
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
1-(3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 8744944
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium
CID 9257795
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 75420340

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium?
The IUPAC name of 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium (CID 9036436) is 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium?
The canonical SMILES for 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium is O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](CCCOc3ccccc3)CC2)c1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium?
The InChIKey is NTONTMDHIDBVDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O5S/c23-22(24)17-6-4-9-19(16-17)28(25,26)21-13-11-20(12-14-21)10-5-15-27-18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2/p+1.
What are the key properties of 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium?
1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium has a molecular weight of 406.48 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium is sourced from PubChem (CID 9036436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).