N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide

C19H26FN3O2S+2 — CID 8670110

IUPACN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
SMILESC[NH+]1CC[NH+]([C@H](CNS(=O)(=O)c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H24FN3O2S/c1-22-11-13-23(14-12-22)19(16-7-9-17(20)10-8-16)15-21-26(24,25)18-5-3-2-4-6-18/h2-10,19,21H,11-15H2,1H3/p+2/t19-/m1/s1
InChIKeyQUGCHJOJTPQQOT-LJQANCHMSA-P
MW379.50 g/mol
LogP-0.74
Rot. Bonds6

About N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide

N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide (PubChem CID 8670110) has the molecular formula C19H26FN3O2S+2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
PubChem CID8670110
Molecular FormulaC19H26FN3O2S+2
Molecular Weight379.50 g/mol
Exact Mass379.17
IUPAC NameN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
SMILESC[NH+]1CC[NH+]([C@H](CNS(=O)(=O)c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H24FN3O2S/c1-22-11-13-23(14-12-22)19(16-7-9-17(20)10-8-16)15-21-26(24,25)18-5-3-2-4-6-18/h2-10,19,21H,11-15H2,1H3/p+2/t19-/m1/s1
InChIKeyQUGCHJOJTPQQOT-LJQANCHMSA-P
XLogP-0.74
TPSA55.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide
CID 7498356
4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
CID 7384805
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 7498408
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 8670184
4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide
CID 6967256
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide
CID 7498324
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-fluorobenzenesulfonamide
CID 7498049
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812936
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-2-sulfonamide
CID 7498083
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide
CID 7285998
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-1-sulfonamide
CID 7498156

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide (CID 8670110) is N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide is C[NH+]1CC[NH+]([C@H](CNS(=O)(=O)c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide?
The InChIKey is QUGCHJOJTPQQOT-LJQANCHMSA-P. The full InChI is InChI=1S/C19H24FN3O2S/c1-22-11-13-23(14-12-22)19(16-7-9-17(20)10-8-16)15-21-26(24,25)18-5-3-2-4-6-18/h2-10,19,21H,11-15H2,1H3/p+2/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide?
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide has a molecular weight of 379.50 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 8670110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).