(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine

C26H29NO4S — CID 11826505

IUPAC(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine
SMILESO=S(=O)(C[C@@H](COCc1ccccc1)N(Cc1ccccc1)C[C@H]1CO1)c1ccccc1
InChIInChI=1S/C26H29NO4S/c28-32(29,26-14-8-3-9-15-26)21-24(19-30-18-23-12-6-2-7-13-23)27(17-25-20-31-25)16-22-10-4-1-5-11-22/h1-15,24-25H,16-21H2/t24-,25+/m1/s1
InChIKeyBHWWFXVIAYKXPU-RPBOFIJWSA-N
MW451.59 g/mol
LogP3.95
Rot. Bonds12

About (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine

(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine (PubChem CID 11826505) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine.

Molecular Properties

Compound Name(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine
PubChem CID11826505
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine
SMILESO=S(=O)(C[C@@H](COCc1ccccc1)N(Cc1ccccc1)C[C@H]1CO1)c1ccccc1
InChIInChI=1S/C26H29NO4S/c28-32(29,26-14-8-3-9-15-26)21-24(19-30-18-23-12-6-2-7-13-23)27(17-25-20-31-25)16-22-10-4-1-5-11-22/h1-15,24-25H,16-21H2/t24-,25+/m1/s1
InChIKeyBHWWFXVIAYKXPU-RPBOFIJWSA-N
XLogP3.95
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-5-(benzenesulfonyl)-1-benzyl-4-phenylmethoxypyrrolidin-2-one
CID 101060612
4-[(3,5-Difluorophenyl)methyl]-3-methyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidine
CID 143547389
(4S,5R)-5-(benzenesulfonyl)-1-benzyl-4-phenylmethoxypyrrolidin-2-one
CID 10740870
[(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol
CID 16663482
(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 45142413
N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide
CID 135055855
4-[2-(Benzenesulfonyl)ethyl]-2-(4-fluorophenyl)morpholine
CID 45808730
1-[(2-Fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol
CID 46558538
4-[3-(4-Fluorophenyl)sulfonylpropyl]-2-phenylmorpholine
CID 53537348
4-[3-(Benzenesulfonyl)propyl]-2-(4-fluorophenyl)morpholine
CID 55826138
(2R)-4-[2-(benzenesulfonyl)ethyl]-2-(4-fluorophenyl)morpholine
CID 93610286
(2S)-4-[2-(benzenesulfonyl)ethyl]-2-(4-fluorophenyl)morpholine
CID 93610287

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine?
The IUPAC name of (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine (CID 11826505) is (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine.
What is the SMILES notation for (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine?
The canonical SMILES for (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine is O=S(=O)(C[C@@H](COCc1ccccc1)N(Cc1ccccc1)C[C@H]1CO1)c1ccccc1.
What is the InChIKey of (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine?
The InChIKey is BHWWFXVIAYKXPU-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H29NO4S/c28-32(29,26-14-8-3-9-15-26)21-24(19-30-18-23-12-6-2-7-13-23)27(17-25-20-31-25)16-22-10-4-1-5-11-22/h1-15,24-25H,16-21H2/t24-,25+/m1/s1.
What are the key properties of (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine?
(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine has a molecular weight of 451.59 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropan-2-amine is sourced from PubChem (CID 11826505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).