3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline

C16H18N4O5S — CID 59260778

IUPAC3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
SMILESNc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C16H18N4O5S/c17-12-2-1-3-14(10-12)25-15-5-4-13(20(21)22)11-16(15)26(23,24)19-8-6-18-7-9-19/h1-5,10-11,18H,6-9,17H2
InChIKeyGCEFLNBUUJQNEX-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.56
Rot. Bonds5

About 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline

3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline (PubChem CID 59260778) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline.

Molecular Properties

Compound Name3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
PubChem CID59260778
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
SMILESNc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C16H18N4O5S/c17-12-2-1-3-14(10-12)25-15-5-4-13(20(21)22)11-16(15)26(23,24)19-8-6-18-7-9-19/h1-5,10-11,18H,6-9,17H2
InChIKeyGCEFLNBUUJQNEX-UHFFFAOYSA-N
XLogP1.56
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260842
4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 4225229
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 59260755
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319
1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260936
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963349
1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 62999028
1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline?
The IUPAC name of 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline (CID 59260778) is 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline.
What is the SMILES notation for 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline?
The canonical SMILES for 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline is Nc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline?
The InChIKey is GCEFLNBUUJQNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c17-12-2-1-3-14(10-12)25-15-5-4-13(20(21)22)11-16(15)26(23,24)19-8-6-18-7-9-19/h1-5,10-11,18H,6-9,17H2.
What are the key properties of 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline?
3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline has a molecular weight of 378.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline is sourced from PubChem (CID 59260778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).