N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide

C21H31FN4O2S+2 — CID 7498356

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2F)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H29FN4O2S/c1-24(2)18-10-8-17(9-11-18)20(26-14-12-25(3)13-15-26)16-23-29(27,28)21-7-5-4-6-19(21)22/h4-11,20,23H,12-16H2,1-3H3/p+2/t20-/m1/s1
InChIKeyKGNMKWBFZKWHFH-HXUWFJFHSA-P
MW422.57 g/mol
LogP-0.68
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide (PubChem CID 7498356) has the molecular formula C21H31FN4O2S+2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide
PubChem CID7498356
Molecular FormulaC21H31FN4O2S+2
Molecular Weight422.57 g/mol
Exact Mass422.21
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2F)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H29FN4O2S/c1-24(2)18-10-8-17(9-11-18)20(26-14-12-25(3)13-15-26)16-23-29(27,28)21-7-5-4-6-19(21)22/h4-11,20,23H,12-16H2,1-3H3/p+2/t20-/m1/s1
InChIKeyKGNMKWBFZKWHFH-HXUWFJFHSA-P
XLogP-0.68
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-fluorobenzenesulfonamide
CID 7498049
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 7498408
1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide
CID 7498375
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide
CID 7498324
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-1-sulfonamide
CID 7498156
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-fluorobenzenesulfonamide
CID 7497838
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dimethylbenzenesulfonamide
CID 7498180
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
CID 8670110
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-2-sulfonamide
CID 7498083
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 7498210
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 7498027

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide (CID 7498356) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide is CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2F)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide?
The InChIKey is KGNMKWBFZKWHFH-HXUWFJFHSA-P. The full InChI is InChI=1S/C21H29FN4O2S/c1-24(2)18-10-8-17(9-11-18)20(26-14-12-25(3)13-15-26)16-23-29(27,28)21-7-5-4-6-19(21)22/h4-11,20,23H,12-16H2,1-3H3/p+2/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide has a molecular weight of 422.57 g/mol, XLogP of -0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 7498356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).