N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide

C28H34FN3O4S — CID 145113368

IUPACN-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide
SMILESCCN(c1ccc(N2CCN(Cc3ccc(OC)c(OC)c3)[C@@H](C)C2)cc1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C28H34FN3O4S/c1-5-32(37(33,34)26-8-6-7-23(29)18-26)25-12-10-24(11-13-25)31-16-15-30(21(2)19-31)20-22-9-14-27(35-3)28(17-22)36-4/h6-14,17-18,21H,5,15-16,19-20H2,1-4H3/t21-/m0/s1
InChIKeyDGIUCURRMGCCHG-NRFANRHFSA-N
MW527.66 g/mol
LogP4.77
Rot. Bonds9

About N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide

N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide (PubChem CID 145113368) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide
PubChem CID145113368
Molecular FormulaC28H34FN3O4S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC NameN-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide
SMILESCCN(c1ccc(N2CCN(Cc3ccc(OC)c(OC)c3)[C@@H](C)C2)cc1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C28H34FN3O4S/c1-5-32(37(33,34)26-8-6-7-23(29)18-26)25-12-10-24(11-13-25)31-16-15-30(21(2)19-31)20-22-9-14-27(35-3)28(17-22)36-4/h6-14,17-18,21H,5,15-16,19-20H2,1-4H3/t21-/m0/s1
InChIKeyDGIUCURRMGCCHG-NRFANRHFSA-N
XLogP4.77
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline
CID 145113361
N-ethyl-N-(4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 17442526
N-[4-(aminomethyl)phenyl]-N-ethyl-3-fluorobenzenesulfonamide
CID 43275766
(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
CID 23395638
N-ethyl-3,4-dimethoxy-N-phenylbenzenesulfonamide
CID 769001
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686
N-(3,4-dimethoxyphenyl)-N-[(3-fluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 42841912
N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide
CID 42841781
1-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)piperazine
CID 59545760
3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108802
N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 1003145
methyl 4-[4-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazin-1-yl]benzoate
CID 56586945

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide (CID 145113368) is N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide is CCN(c1ccc(N2CCN(Cc3ccc(OC)c(OC)c3)[C@@H](C)C2)cc1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide?
The InChIKey is DGIUCURRMGCCHG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-5-32(37(33,34)26-8-6-7-23(29)18-26)25-12-10-24(11-13-25)31-16-15-30(21(2)19-31)20-22-9-14-27(35-3)28(17-22)36-4/h6-14,17-18,21H,5,15-16,19-20H2,1-4H3/t21-/m0/s1.
What are the key properties of N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide?
N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide has a molecular weight of 527.66 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide is sourced from PubChem (CID 145113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).