5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline

C24H25BrN4O5S — CID 3691797

IUPAC5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NCCOc1ccccc1
InChIInChI=1S/C24H25BrN4O5S/c25-19-6-9-22(10-7-19)35(32,33)28-15-13-27(14-16-28)20-8-11-24(29(30)31)23(18-20)26-12-17-34-21-4-2-1-3-5-21/h1-11,18,26H,12-17H2
InChIKeyLRFHOKRXPJWKOM-UHFFFAOYSA-N
MW561.46 g/mol
LogP4.36
Rot. Bonds9

About 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline

5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline (PubChem CID 3691797) has the molecular formula C24H25BrN4O5S and a molecular weight of 561.46 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
PubChem CID3691797
Molecular FormulaC24H25BrN4O5S
Molecular Weight561.46 g/mol
Exact Mass560.07
IUPAC Name5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NCCOc1ccccc1
InChIInChI=1S/C24H25BrN4O5S/c25-19-6-9-22(10-7-19)35(32,33)28-15-13-27(14-16-28)20-8-11-24(29(30)31)23(18-20)26-12-17-34-21-4-2-1-3-5-21/h1-11,18,26H,12-17H2
InChIKeyLRFHOKRXPJWKOM-UHFFFAOYSA-N
XLogP4.36
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 7103878
N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4921080
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
N-[2-(3-methoxyphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline
CID 3108299
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline
CID 2936502
2-[5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 3295407
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline
CID 40938968
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2-phenoxyethanone
CID 2924948
N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline
CID 2968085
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40785086

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline?
The IUPAC name of 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline (CID 3691797) is 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline?
The canonical SMILES for 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NCCOc1ccccc1.
What is the InChIKey of 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline?
The InChIKey is LRFHOKRXPJWKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O5S/c25-19-6-9-22(10-7-19)35(32,33)28-15-13-27(14-16-28)20-8-11-24(29(30)31)23(18-20)26-12-17-34-21-4-2-1-3-5-21/h1-11,18,26H,12-17H2.
What are the key properties of 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline?
5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline has a molecular weight of 561.46 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 3691797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).