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

C17H21NO3S — CID 3050838

IUPACN-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine
SMILESCOc1ccc(S(=O)(=O)CCNCCc2ccccc2)cc1
InChIInChI=1S/C17H21NO3S/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
InChIKeyQTZQHFDPUJLWTB-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.30
Rot. Bonds8

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

N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine (PubChem CID 3050838) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine
PubChem CID3050838
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine
SMILESCOc1ccc(S(=O)(=O)CCNCCc2ccccc2)cc1
InChIInChI=1S/C17H21NO3S/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
InChIKeyQTZQHFDPUJLWTB-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.30
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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Related Compounds

1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
2-[2-(4-methoxyphenyl)sulfonylethylamino]ethanol
CID 139892733
4-ethylsulfonyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 55915922
2-(4-methoxyphenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 63264861
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
3-ethylsulfonyl-N-(2-phenylethyl)propan-1-amine
CID 65094242
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
N-benzyl-3-[2-(4-methoxyphenyl)ethylamino]-N-methylpropanamide
CID 109020403
2,2-difluoro-N-[2-(4-methoxyphenyl)ethyl]-2-phenylethanamine
CID 116788721
N-[2-(4-methoxyphenyl)sulfonylethyl]-2,2-dimethylpropanamide
CID 54774387

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine (CID 3050838) is N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine is COc1ccc(S(=O)(=O)CCNCCc2ccccc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine?
The InChIKey is QTZQHFDPUJLWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/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.
What are the key properties of N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine?
N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine has a molecular weight of 319.43 g/mol, XLogP of 2.30, 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 is sourced from PubChem (CID 3050838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).