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

C16H29ClN4O2S+2 — CID 7498375

IUPAC1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide
SMILESCN(C)c1ccc([C@H](CNS(=O)(=O)CCl)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C16H27ClN4O2S/c1-19(2)15-6-4-14(5-7-15)16(12-18-24(22,23)13-17)21-10-8-20(3)9-11-21/h4-7,16,18H,8-13H2,1-3H3/p+2/t16-/m0/s1
InChIKeyZDFTZXOBSNVMIS-INIZCTEOSA-P
MW376.95 g/mol
LogP-1.68
Rot. Bonds7

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

1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide (PubChem CID 7498375) has the molecular formula C16H29ClN4O2S+2 and a molecular weight of 376.95 g/mol. Its IUPAC name is 1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide
PubChem CID7498375
Molecular FormulaC16H29ClN4O2S+2
Molecular Weight376.95 g/mol
Exact Mass376.17
IUPAC Name1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide
SMILESCN(C)c1ccc([C@H](CNS(=O)(=O)CCl)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C16H27ClN4O2S/c1-19(2)15-6-4-14(5-7-15)16(12-18-24(22,23)13-17)21-10-8-20(3)9-11-21/h4-7,16,18H,8-13H2,1-3H3/p+2/t16-/m0/s1
InChIKeyZDFTZXOBSNVMIS-INIZCTEOSA-P
XLogP-1.68
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 5-1.68
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide
CID 7498324
1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide
CID 7498271
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
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-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-fluorobenzenesulfonamide
CID 7498049
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-pyrrolidin-1-ium-1-ylethyl]-2,3-dimethylbenzenesulfonamide
CID 7498180
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-pyrrolidin-1-ium-1-ylethyl]naphthalene-1-sulfonamide
CID 7498156
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 1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide (CID 7498375) is 1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide is CN(C)c1ccc([C@H](CNS(=O)(=O)CCl)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide?
The InChIKey is ZDFTZXOBSNVMIS-INIZCTEOSA-P. The full InChI is InChI=1S/C16H27ClN4O2S/c1-19(2)15-6-4-14(5-7-15)16(12-18-24(22,23)13-17)21-10-8-20(3)9-11-21/h4-7,16,18H,8-13H2,1-3H3/p+2/t16-/m0/s1.
What are the key properties of 1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide?
1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide has a molecular weight of 376.95 g/mol, XLogP of -1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 7498375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).