(1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine

C20H23NO4S — CID 23727253

IUPAC(1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine
SMILESCO[C@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-14-8-10-16(11-9-14)26(22,23)20-12-17(20)25-19(24-2)18(20)21-13-15-6-4-3-5-7-15/h3-11,17-19,21H,12-13H2,1-2H3/t17-,18-,19+,20-/m1/s1
InChIKeyNVFDOQKMRGYRSF-YSTOQKLRSA-N
MW373.47 g/mol
LogP2.44
Rot. Bonds6

About (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine

(1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine (PubChem CID 23727253) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine.

Molecular Properties

Compound Name(1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine
PubChem CID23727253
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine
SMILESCO[C@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-14-8-10-16(11-9-14)26(22,23)20-12-17(20)25-19(24-2)18(20)21-13-15-6-4-3-5-7-15/h3-11,17-19,21H,12-13H2,1-2H3/t17-,18-,19+,20-/m1/s1
InChIKeyNVFDOQKMRGYRSF-YSTOQKLRSA-N
XLogP2.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine
CID 134971093
[(1S,2S,3S,4R,5R)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 11486550
(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
CID 11533126
(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine
CID 11569368
(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11655563
[(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 23233071
BnNH(-2d)[Tos(-3d)][Mes(-5)]a-D-Araf1Me
CID 23727252
[(1S,2S,3S,4S,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 51971072
[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 51971074
(1S,2S,3R,4R,5R)-3-hydroxy-2-((1-phenylethyl)amino)-6,8-dioxabicyclo[3.2.1]octan-4-yl 4-methylbenzenesulfonate
CID 56763482
3-Hydroxy-2-[(1-phenylethyl)amino]-6,8-dioxabicyclo[3.2.1]oct-4-yl 4-methylbenzenesulfonate (non-preferred name)
CID 71710410
1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 81102050

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine?
The IUPAC name of (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine (CID 23727253) is (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine.
What is the SMILES notation for (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine?
The canonical SMILES for (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine is CO[C@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@@H]1NCc1ccccc1.
What is the InChIKey of (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine?
The InChIKey is NVFDOQKMRGYRSF-YSTOQKLRSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14-8-10-16(11-9-14)26(22,23)20-12-17(20)25-19(24-2)18(20)21-13-15-6-4-3-5-7-15/h3-11,17-19,21H,12-13H2,1-2H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine?
(1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine has a molecular weight of 373.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5S)-N-benzyl-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-amine is sourced from PubChem (CID 23727253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).