N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide

C23H21FN4O5S — CID 55843459

IUPACN-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H21FN4O5S/c24-18-6-8-19(9-7-18)25-34(32,33)22-10-4-17(5-11-22)23(29)27-14-12-26(13-15-27)20-2-1-3-21(16-20)28(30)31/h1-11,16,25H,12-15H2
InChIKeyXEMSWVPFAYGMFX-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.50
Rot. Bonds6

About N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide

N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55843459) has the molecular formula C23H21FN4O5S and a molecular weight of 484.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55843459
Molecular FormulaC23H21FN4O5S
Molecular Weight484.51 g/mol
Exact Mass484.12
IUPAC NameN-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H21FN4O5S/c24-18-6-8-19(9-7-18)25-34(32,33)22-10-4-17(5-11-22)23(29)27-14-12-26(13-15-27)20-2-1-3-21(16-20)28(30)31/h1-11,16,25H,12-15H2
InChIKeyXEMSWVPFAYGMFX-UHFFFAOYSA-N
XLogP3.50
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041970
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
4-fluoro-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 78802442
N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55780841
N-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 42087275
4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 109059218
N-[4-(4-aminopiperidine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 119374441
4-fluoro-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17492250
4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701
4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46637296
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide (CID 55843459) is N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide is O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is XEMSWVPFAYGMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S/c24-18-6-8-19(9-7-18)25-34(32,33)22-10-4-17(5-11-22)23(29)27-14-12-26(13-15-27)20-2-1-3-21(16-20)28(30)31/h1-11,16,25H,12-15H2.
What are the key properties of N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 484.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55843459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).