4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide

C18H22N4O6S2 — CID 24792784

IUPAC4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H22N4O6S2/c23-22(24)17-6-8-18(9-7-17)30(27,28)19-10-15-29(25,26)21-13-11-20(12-14-21)16-4-2-1-3-5-16/h1-9,19H,10-15H2
InChIKeyPTIPGFFVSGMUCJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.03
Rot. Bonds8

About 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide

4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide (PubChem CID 24792784) has the molecular formula C18H22N4O6S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide
PubChem CID24792784
Molecular FormulaC18H22N4O6S2
Molecular Weight454.53 g/mol
Exact Mass454.10
IUPAC Name4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H22N4O6S2/c23-22(24)17-6-8-18(9-7-17)30(27,28)19-10-15-29(25,26)21-13-11-20(12-14-21)16-4-2-1-3-5-16/h1-9,19H,10-15H2
InChIKeyPTIPGFFVSGMUCJ-UHFFFAOYSA-N
XLogP1.03
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.03
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

4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
4-(4-Benzenesulfonamidophenyl)piperazine
CID 11849789
N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 459019
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
N-{3-[(4-nitrophenyl)amino]propyl}benzenesulfonamide
CID 2883302
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883755
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
N-Isopropyl-N-[3-(4-methyl-piperazin-1-yl)-phenyl]-4-nitro-benzenesulfonamide
CID 49864689
1-(2-Nitrophenyl)sulfonyl-4-phenylpiperazine
CID 779470
4-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1077791
4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 4018537

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide (CID 24792784) is 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide?
The InChIKey is PTIPGFFVSGMUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S2/c23-22(24)17-6-8-18(9-7-17)30(27,28)19-10-15-29(25,26)21-13-11-20(12-14-21)16-4-2-1-3-5-16/h1-9,19H,10-15H2.
What are the key properties of 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide?
4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide has a molecular weight of 454.53 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide is sourced from PubChem (CID 24792784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).