2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide

C14H23ClN2O3S — CID 106085332

IUPAC2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
SMILESCNCc1ccc(Cl)c(S(=O)(=O)NCCOCC(C)C)c1
InChIInChI=1S/C14H23ClN2O3S/c1-11(2)10-20-7-6-17-21(18,19)14-8-12(9-16-3)4-5-13(14)15/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyKYUOMCOFZOEJAE-UHFFFAOYSA-N
MW334.87 g/mol
LogP2.01
Rot. Bonds9

About 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide

2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide (PubChem CID 106085332) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
PubChem CID106085332
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
SMILESCNCc1ccc(Cl)c(S(=O)(=O)NCCOCC(C)C)c1
InChIInChI=1S/C14H23ClN2O3S/c1-11(2)10-20-7-6-17-21(18,19)14-8-12(9-16-3)4-5-13(14)15/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyKYUOMCOFZOEJAE-UHFFFAOYSA-N
XLogP2.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085387
2-chloro-5-(methylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055614
2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085335
2-chloro-5-(methylaminomethyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053736
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
2-chloro-5-(methylaminomethyl)-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 106049907
3-amino-4-bromo-5-chloro-2-fluoro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 103077740
2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079618
2-chloro-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018832
2-chloro-N-[1-(dimethylamino)propan-2-yl]-5-(methylaminomethyl)benzenesulfonamide
CID 106074343
5-(aminomethyl)-2-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327519

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide (CID 106085332) is 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide is CNCc1ccc(Cl)c(S(=O)(=O)NCCOCC(C)C)c1.
What is the InChIKey of 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The InChIKey is KYUOMCOFZOEJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O3S/c1-11(2)10-20-7-6-17-21(18,19)14-8-12(9-16-3)4-5-13(14)15/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3.
What are the key properties of 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide has a molecular weight of 334.87 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 106085332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).