N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide

C26H30FN5O4S — CID 43957211

IUPACN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H30FN5O4S/c1-29(2)22-7-3-20(4-8-22)26(19-28-37(35,36)25-13-11-24(12-14-25)32(33)34)31-17-15-30(16-18-31)23-9-5-21(27)6-10-23/h3-14,26,28H,15-19H2,1-2H3
InChIKeyJBWCVTRDQNXDAU-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.64
Rot. Bonds9

About N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 43957211) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
PubChem CID43957211
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H30FN5O4S/c1-29(2)22-7-3-20(4-8-22)26(19-28-37(35,36)25-13-11-24(12-14-25)32(33)34)31-17-15-30(16-18-31)23-9-5-21(27)6-10-23/h3-14,26,28H,15-19H2,1-2H3
InChIKeyJBWCVTRDQNXDAU-UHFFFAOYSA-N
XLogP3.64
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43957212
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 7498058
1-chloro-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 43957226
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 43957215
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 27420842
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 43957235
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 20962708
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 18564974
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide
CID 18564971
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
4-fluoro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 42912963
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-ethylbenzenesulfonamide
CID 7498227

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide (CID 43957211) is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide is CN(C)c1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is JBWCVTRDQNXDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-29(2)22-7-3-20(4-8-22)26(19-28-37(35,36)25-13-11-24(12-14-25)32(33)34)31-17-15-30(16-18-31)23-9-5-21(27)6-10-23/h3-14,26,28H,15-19H2,1-2H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 527.62 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 43957211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).