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

C17H32N4O2S+2 — CID 7498324

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H30N4O2S/c1-5-24(22,23)18-14-17(21-12-10-20(4)11-13-21)15-6-8-16(9-7-15)19(2)3/h6-9,17-18H,5,10-14H2,1-4H3/p+2/t17-/m0/s1
InChIKeyTXQNZJMGIHLVNA-KRWDZBQOSA-P
MW356.54 g/mol
LogP-1.85
Rot. Bonds7

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

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide (PubChem CID 7498324) has the molecular formula C17H32N4O2S+2 and a molecular weight of 356.54 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide
PubChem CID7498324
Molecular FormulaC17H32N4O2S+2
Molecular Weight356.54 g/mol
Exact Mass356.22
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H30N4O2S/c1-5-24(22,23)18-14-17(21-12-10-20(4)11-13-21)15-6-8-16(9-7-15)19(2)3/h6-9,17-18H,5,10-14H2,1-4H3/p+2/t17-/m0/s1
InChIKeyTXQNZJMGIHLVNA-KRWDZBQOSA-P
XLogP-1.85
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 5-1.85
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

1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide
CID 7498375
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 7498408
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide
CID 7498356
1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide
CID 7498271
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide
CID 7498184
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]cyclopropanecarboxamide
CID 7497082
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]ethanesulfonamide
CID 43956477
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-fluorobenzenesulfonamide
CID 7498049
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dimethylbenzenesulfonamide
CID 7498180
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide (CID 7498324) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide is CCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide?
The InChIKey is TXQNZJMGIHLVNA-KRWDZBQOSA-P. The full InChI is InChI=1S/C17H30N4O2S/c1-5-24(22,23)18-14-17(21-12-10-20(4)11-13-21)15-6-8-16(9-7-15)19(2)3/h6-9,17-18H,5,10-14H2,1-4H3/p+2/t17-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide has a molecular weight of 356.54 g/mol, XLogP of -1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide is sourced from PubChem (CID 7498324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).