4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

C20H25N5O5S — CID 24979335

IUPAC4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N5O5S/c1-22(2)18-9-8-17(14-19(18)25(27)28)31(29,30)21-15-20(26)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h3-9,14,21H,10-13,15H2,1-2H3
InChIKeyJBUZLDYSYQBABM-UHFFFAOYSA-N
MW447.52 g/mol
LogP1.29
Rot. Bonds7

About 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 24979335) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID24979335
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N5O5S/c1-22(2)18-9-8-17(14-19(18)25(27)28)31(29,30)21-15-20(26)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h3-9,14,21H,10-13,15H2,1-2H3
InChIKeyJBUZLDYSYQBABM-UHFFFAOYSA-N
XLogP1.29
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.29
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

3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide
CID 3092847
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
3-Nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonohydrazide
CID 2865744
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883755
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
CB29 (derivative 14)
CID 28020013
CB29 (derivative 19)
CID 17560769
CB29 (derivative 13)
CID 24661959
N-[4-[(2-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 346529

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 24979335) is 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is CN(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is JBUZLDYSYQBABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-22(2)18-9-8-17(14-19(18)25(27)28)31(29,30)21-15-20(26)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h3-9,14,21H,10-13,15H2,1-2H3.
What are the key properties of 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 447.52 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 24979335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).