(2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine

C18H23NO3S — CID 97258677

IUPAC(2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine
SMILESC[C@@H](CS(=O)(=O)c1ccccc1)NCCOCc1ccccc1
InChIInChI=1S/C18H23NO3S/c1-16(15-23(20,21)18-10-6-3-7-11-18)19-12-13-22-14-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3/t16-/m0/s1
InChIKeyLLWVEUMHHAYDSQ-INIZCTEOSA-N
MW333.45 g/mol
LogP2.66
Rot. Bonds9

About (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine

(2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine (PubChem CID 97258677) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine
PubChem CID97258677
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine
SMILESC[C@@H](CS(=O)(=O)c1ccccc1)NCCOCc1ccccc1
InChIInChI=1S/C18H23NO3S/c1-16(15-23(20,21)18-10-6-3-7-11-18)19-12-13-22-14-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3/t16-/m0/s1
InChIKeyLLWVEUMHHAYDSQ-INIZCTEOSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.66
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

(2R)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine
CID 97258678
1-phenyl-N-(2-phenylmethoxyethyl)methanesulfonamide
CID 3764868
4-ethyl-N-(2-phenylmethoxyethyl)benzenesulfonamide
CID 139969428
1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
CID 10903767
2-chloro-N-(2-phenylmethoxyethyl)ethanesulfonamide
CID 131007900
[(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane
CID 11017650
1-benzylsulfonyl-N-propylpropan-2-amine
CID 64645364
N-[1-(benzenesulfonyl)propan-2-yl]cyclopropanamine
CID 115903384
N'-[(1R)-1-phenylethyl]-N-(2-phenylmethoxyethyl)ethane-1,2-diamine
CID 11850166
N-(2-phenylmethoxyethyl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629503
ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene
CID 160599750
3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
CID 122067769

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine?
The IUPAC name of (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine (CID 97258677) is (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine is C[C@@H](CS(=O)(=O)c1ccccc1)NCCOCc1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine?
The InChIKey is LLWVEUMHHAYDSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-16(15-23(20,21)18-10-6-3-7-11-18)19-12-13-22-14-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine?
(2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine has a molecular weight of 333.45 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine is sourced from PubChem (CID 97258677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).