N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide

C18H32N2O3S — CID 45479986

IUPACN-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide
SMILESCCCCCCCCNCCS(=O)(=O)NCc1ccccc1OC
InChIInChI=1S/C18H32N2O3S/c1-3-4-5-6-7-10-13-19-14-15-24(21,22)20-16-17-11-8-9-12-18(17)23-2/h8-9,11-12,19-20H,3-7,10,13-16H2,1-2H3
InChIKeyPIINHOUWWIYFNC-UHFFFAOYSA-N
MW356.53 g/mol
LogP3.06
Rot. Bonds14

About N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide

N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide (PubChem CID 45479986) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide
PubChem CID45479986
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide
SMILESCCCCCCCCNCCS(=O)(=O)NCc1ccccc1OC
InChIInChI=1S/C18H32N2O3S/c1-3-4-5-6-7-10-13-19-14-15-24(21,22)20-16-17-11-8-9-12-18(17)23-2/h8-9,11-12,19-20H,3-7,10,13-16H2,1-2H3
InChIKeyPIINHOUWWIYFNC-UHFFFAOYSA-N
XLogP3.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide (CID 45479986) is N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide is CCCCCCCCNCCS(=O)(=O)NCc1ccccc1OC.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide?
The InChIKey is PIINHOUWWIYFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-3-4-5-6-7-10-13-19-14-15-24(21,22)20-16-17-11-8-9-12-18(17)23-2/h8-9,11-12,19-20H,3-7,10,13-16H2,1-2H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide?
N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide has a molecular weight of 356.53 g/mol, XLogP of 3.06, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide is sourced from PubChem (CID 45479986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).