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

C14H23ClN2O3S — CID 106017638

IUPAC3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C14H23ClN2O3S/c1-3-4-6-20-7-5-17-21(18,19)14-9-13(15)8-12(10-16)11(14)2/h8-9,17H,3-7,10,16H2,1-2H3
InChIKeyOAFVXPUGZMICFF-UHFFFAOYSA-N
MW334.87 g/mol
LogP2.20
Rot. Bonds9

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

3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide (PubChem CID 106017638) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
PubChem CID106017638
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C14H23ClN2O3S/c1-3-4-6-20-7-5-17-21(18,19)14-9-13(15)8-12(10-16)11(14)2/h8-9,17H,3-7,10,16H2,1-2H3
InChIKeyOAFVXPUGZMICFF-UHFFFAOYSA-N
XLogP2.20
TPSA81.42 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 ≤ 52.20
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)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
CID 106020144
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 106017604
3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032749
N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891312
3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 114379255
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 106017574
3-(aminomethyl)-5-chloro-2-methyl-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089995
3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
CID 106068571
5-chloro-2-methyl-3-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 82885171
N-(2-butoxyethyl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106017620
3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 82878357
3-(aminomethyl)-5-chloro-N-cyclopentyl-2-methylbenzenesulfonamide
CID 82884640

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide (CID 106017638) is 3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide is CCCCOCCNS(=O)(=O)c1cc(Cl)cc(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide?
The InChIKey is OAFVXPUGZMICFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O3S/c1-3-4-6-20-7-5-17-21(18,19)14-9-13(15)8-12(10-16)11(14)2/h8-9,17H,3-7,10,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide?
3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide has a molecular weight of 334.87 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 106017638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).