3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide

C12H19ClN2O3S — CID 106020144

IUPAC3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C12H19ClN2O3S/c1-3-18-5-4-15-19(16,17)12-7-11(13)6-10(8-14)9(12)2/h6-7,15H,3-5,8,14H2,1-2H3
InChIKeyLRIUNGLPFGAEFK-UHFFFAOYSA-N
MW306.82 g/mol
LogP1.42
Rot. Bonds7

About 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide

3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide (PubChem CID 106020144) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
PubChem CID106020144
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC Name3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C12H19ClN2O3S/c1-3-18-5-4-15-19(16,17)12-7-11(13)6-10(8-14)9(12)2/h6-7,15H,3-5,8,14H2,1-2H3
InChIKeyLRIUNGLPFGAEFK-UHFFFAOYSA-N
XLogP1.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 51.42
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

3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
CID 106017638
3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032749
4-(aminomethyl)-2-chloro-N-(2-ethoxyethyl)benzenesulfonamide
CID 113370382
3-(aminomethyl)-5-chloro-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106295911
3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
CID 106068571
5-chloro-2-methyl-3-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 82885171
3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 82878357
5-chloro-N-(2-methoxyethyl)-2-methyl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82879383
N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891312
3-(aminomethyl)-5-chloro-2-methyl-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089995
3-(aminomethyl)-5-chloro-N-cyclopentyl-2-methylbenzenesulfonamide
CID 82884640
3-(aminomethyl)-5-chloro-N-cyclobutyl-2-methylbenzenesulfonamide
CID 82885175

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide (CID 106020144) is 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide is CCOCCNS(=O)(=O)c1cc(Cl)cc(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is LRIUNGLPFGAEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-3-18-5-4-15-19(16,17)12-7-11(13)6-10(8-14)9(12)2/h6-7,15H,3-5,8,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide?
3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 306.82 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106020144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).