3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide

C15H26N2O3S — CID 106331682

IUPAC3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)(CC)CC)cc1CN
InChIInChI=1S/C15H26N2O3S/c1-5-15(4,6-2)17-21(18,19)13-8-9-14(20-7-3)12(10-13)11-16/h8-10,17H,5-7,11,16H2,1-4H3
InChIKeyYYJMOCNKMGTDEK-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.40
Rot. Bonds8

About 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide

3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide (PubChem CID 106331682) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
PubChem CID106331682
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)(CC)CC)cc1CN
InChIInChI=1S/C15H26N2O3S/c1-5-15(4,6-2)17-21(18,19)13-8-9-14(20-7-3)12(10-13)11-16/h8-10,17H,5-7,11,16H2,1-4H3
InChIKeyYYJMOCNKMGTDEK-UHFFFAOYSA-N
XLogP2.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-3-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031601
3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083858
3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410846
N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-ethoxybenzenesulfonamide;hydrochloride
CID 119975663
3-(aminomethyl)-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 106086687
3-(aminomethyl)-4-ethoxy-N-(2-methylcyclopentyl)benzenesulfonamide
CID 106064265
4-methyl-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331807
5-(aminomethyl)-2-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331881
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide
CID 97243604
3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331656
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide (CID 106331682) is 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NC(C)(CC)CC)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide?
The InChIKey is YYJMOCNKMGTDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-5-15(4,6-2)17-21(18,19)13-8-9-14(20-7-3)12(10-13)11-16/h8-10,17H,5-7,11,16H2,1-4H3.
What are the key properties of 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide?
3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106331682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).