5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide

C16H28N2O2S — CID 107818750

IUPAC5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide
SMILESCCCCC(CC)CNS(=O)(=O)c1cc(CN)ccc1C
InChIInChI=1S/C16H28N2O2S/c1-4-6-7-14(5-2)12-18-21(19,20)16-10-15(11-17)9-8-13(16)3/h8-10,14,18H,4-7,11-12,17H2,1-3H3
InChIKeyOVBCZDOXKHWMFU-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.95
Rot. Bonds9

About 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide

5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide (PubChem CID 107818750) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide
PubChem CID107818750
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide
SMILESCCCCC(CC)CNS(=O)(=O)c1cc(CN)ccc1C
InChIInChI=1S/C16H28N2O2S/c1-4-6-7-14(5-2)12-18-21(19,20)16-10-15(11-17)9-8-13(16)3/h8-10,14,18H,4-7,11-12,17H2,1-3H3
InChIKeyOVBCZDOXKHWMFU-UHFFFAOYSA-N
XLogP2.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-N-(2-ethylhexyl)-2-fluorobenzenesulfonamide
CID 107818702
4-(aminomethyl)-N-(2-ethylhexyl)benzenesulfonamide
CID 107816801
3-(aminomethyl)-N-(2-ethylhexyl)benzenesulfonamide
CID 107818703
5-amino-N-(2-ethylhexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 107819725
4-chloro-N-(2-ethylhexyl)-2,5-dimethylbenzenesulfonamide
CID 19681669
3-amino-N-(2-ethylhexyl)-4-methylbenzenesulfonamide
CID 107816800
5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064853
N-(2-ethylhexyl)-2,4,6-trimethylbenzenesulfonamide
CID 5144200
N-(2-ethylhexyl)-2,5-dimethoxybenzenesulfonamide
CID 19681648
4-amino-N-(2-ethylhexyl)-3-fluorobenzenesulfonamide
CID 107819740
N-(2-ethylhexyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 19681666
N-(2-aminopentyl)-2,5-dimethylbenzenesulfonamide
CID 115752625

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide (CID 107818750) is 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide is CCCCC(CC)CNS(=O)(=O)c1cc(CN)ccc1C.
What is the InChIKey of 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide?
The InChIKey is OVBCZDOXKHWMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-6-7-14(5-2)12-18-21(19,20)16-10-15(11-17)9-8-13(16)3/h8-10,14,18H,4-7,11-12,17H2,1-3H3.
What are the key properties of 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide?
5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(2-ethylhexyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 107818750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).