5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline

C21H24Cl2N4O5S — CID 2940883

IUPAC5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCC1CCCO1
InChIInChI=1S/C21H24Cl2N4O5S/c22-18-5-4-17(13-19(18)23)33(30,31)26-9-7-25(8-10-26)15-3-6-21(27(28)29)20(12-15)24-14-16-2-1-11-32-16/h3-6,12-13,16,24H,1-2,7-11,14H2
InChIKeyBWJBCNWMTCLIHD-UHFFFAOYSA-N
MW515.42 g/mol
LogP4.00
Rot. Bonds7

About 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline

5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 2940883) has the molecular formula C21H24Cl2N4O5S and a molecular weight of 515.42 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID2940883
Molecular FormulaC21H24Cl2N4O5S
Molecular Weight515.42 g/mol
Exact Mass514.08
IUPAC Name5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCC1CCCO1
InChIInChI=1S/C21H24Cl2N4O5S/c22-18-5-4-17(13-19(18)23)33(30,31)26-9-7-25(8-10-26)15-3-6-21(27(28)29)20(12-15)24-14-16-2-1-11-32-16/h3-6,12-13,16,24H,1-2,7-11,14H2
InChIKeyBWJBCNWMTCLIHD-UHFFFAOYSA-N
XLogP4.00
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2932690
(5-{4-[(3,4-Dichlorophenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2941217
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2936247
N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2932670
4-[5-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine
CID 2890411
5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2941657
2-fluoro-4-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]-N-(tetrahydro-2-furanylmethyl)aniline
CID 2968925
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 27108893
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 27108896
5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40937917
5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 40937918
5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline
CID 2949976

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 2940883) is 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCC1CCCO1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is BWJBCNWMTCLIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O5S/c22-18-5-4-17(13-19(18)23)33(30,31)26-9-7-25(8-10-26)15-3-6-21(27(28)29)20(12-15)24-14-16-2-1-11-32-16/h3-6,12-13,16,24H,1-2,7-11,14H2.
What are the key properties of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline?
5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 515.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 2940883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).