N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride

C17H22ClNO3S — CID 3050837

IUPACN-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)CCNCCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H21NO3S.ClH/c1-21-16-7-9-17(10-8-16)22(19,20)14-13-18-12-11-15-5-3-2-4-6-15;/h2-10,18H,11-14H2,1H3;1H
InChIKeyZHWYSAQBYXHGCJ-UHFFFAOYSA-N
MW355.89 g/mol
LogP2.72
Rot. Bonds8

About N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride

N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride (PubChem CID 3050837) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride
PubChem CID3050837
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC NameN-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)CCNCCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H21NO3S.ClH/c1-21-16-7-9-17(10-8-16)22(19,20)14-13-18-12-11-15-5-3-2-4-6-15;/h2-10,18H,11-14H2,1H3;1H
InChIKeyZHWYSAQBYXHGCJ-UHFFFAOYSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.72
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride (CID 3050837) is N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride is COc1ccc(S(=O)(=O)CCNCCc2ccccc2)cc1.Cl.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride?
The InChIKey is ZHWYSAQBYXHGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S.ClH/c1-21-16-7-9-17(10-8-16)22(19,20)14-13-18-12-11-15-5-3-2-4-6-15;/h2-10,18H,11-14H2,1H3;1H.
What are the key properties of N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride?
N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 3050837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).