[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

C20H25ClN2O4S — CID 83283105

IUPAC[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCC(=O)N(CCN(C)C)Cc1ccc(OS(=O)(=O)c2c(C)cccc2Cl)cc1
InChIInChI=1S/C20H25ClN2O4S/c1-15-6-5-7-19(21)20(15)28(25,26)27-18-10-8-17(9-11-18)14-23(16(2)24)13-12-22(3)4/h5-11H,12-14H2,1-4H3
InChIKeyVYNMBVMGIHIOPT-UHFFFAOYSA-N
MW424.95 g/mol
LogP3.33
Rot. Bonds8

About [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (PubChem CID 83283105) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
PubChem CID83283105
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Name[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCC(=O)N(CCN(C)C)Cc1ccc(OS(=O)(=O)c2c(C)cccc2Cl)cc1
InChIInChI=1S/C20H25ClN2O4S/c1-15-6-5-7-19(21)20(15)28(25,26)27-18-10-8-17(9-11-18)14-23(16(2)24)13-12-22(3)4/h5-11H,12-14H2,1-4H3
InChIKeyVYNMBVMGIHIOPT-UHFFFAOYSA-N
XLogP3.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71955236
[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 91634131
[4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956601
[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956603
[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956569
(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
CID 26946032
[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110999
[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811387
[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111008
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449

Frequently Asked Questions

What is the IUPAC name of [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The IUPAC name of [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (CID 83283105) is [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.
What is the SMILES notation for [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The canonical SMILES for [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is CC(=O)N(CCN(C)C)Cc1ccc(OS(=O)(=O)c2c(C)cccc2Cl)cc1.
What is the InChIKey of [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The InChIKey is VYNMBVMGIHIOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c1-15-6-5-7-19(21)20(15)28(25,26)27-18-10-8-17(9-11-18)14-23(16(2)24)13-12-22(3)4/h5-11H,12-14H2,1-4H3.
What are the key properties of [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate has a molecular weight of 424.95 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is sourced from PubChem (CID 83283105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).