N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide

C28H35FN4O2S — CID 43957235

IUPACN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H35FN4O2S/c1-21-5-6-22(2)28(19-21)36(34,35)30-20-27(23-7-11-25(12-8-23)31(3)4)33-17-15-32(16-18-33)26-13-9-24(29)10-14-26/h5-14,19,27,30H,15-18,20H2,1-4H3
InChIKeyIMTPXUMVBDJTBO-UHFFFAOYSA-N
MW510.68 g/mol
LogP4.35
Rot. Bonds8

About N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 43957235) has the molecular formula C28H35FN4O2S and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
PubChem CID43957235
Molecular FormulaC28H35FN4O2S
Molecular Weight510.68 g/mol
Exact Mass510.25
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H35FN4O2S/c1-21-5-6-22(2)28(19-21)36(34,35)30-20-27(23-7-11-25(12-8-23)31(3)4)33-17-15-32(16-18-33)26-13-9-24(29)10-14-26/h5-14,19,27,30H,15-18,20H2,1-4H3
InChIKeyIMTPXUMVBDJTBO-UHFFFAOYSA-N
XLogP4.35
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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
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]-4-nitrobenzenesulfonamide
CID 43957211
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 43956689
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,4,5-trimethylbenzenesulfonamide
CID 7498215
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 27420810
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 7498058
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 43956957
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]naphthalene-1-sulfonamide
CID 43957175
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 20962689

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide (CID 43957235) is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is IMTPXUMVBDJTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2S/c1-21-5-6-22(2)28(19-21)36(34,35)30-20-27(23-7-11-25(12-8-23)31(3)4)33-17-15-32(16-18-33)26-13-9-24(29)10-14-26/h5-14,19,27,30H,15-18,20H2,1-4H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 510.68 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 43957235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).