N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

C20H25NO5S — CID 16655816

IUPACN-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@@H](O)COCc2ccccc2)C[C@H]2CO2)cc1
InChIInChI=1S/C20H25NO5S/c1-16-7-9-20(10-8-16)27(23,24)21(12-19-15-26-19)11-18(22)14-25-13-17-5-3-2-4-6-17/h2-10,18-19,22H,11-15H2,1H3/t18-,19+/m1/s1
InChIKeyTXHFYWMHTWVLPV-MOPGFXCFSA-N
MW391.49 g/mol
LogP1.96
Rot. Bonds10

About N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide

N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (PubChem CID 16655816) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
PubChem CID16655816
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC NameN-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@@H](O)COCc2ccccc2)C[C@H]2CO2)cc1
InChIInChI=1S/C20H25NO5S/c1-16-7-9-20(10-8-16)27(23,24)21(12-19-15-26-19)11-18(22)14-25-13-17-5-3-2-4-6-17/h2-10,18-19,22H,11-15H2,1H3/t18-,19+/m1/s1
InChIKeyTXHFYWMHTWVLPV-MOPGFXCFSA-N
XLogP1.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide 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

1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 24714099
N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide
CID 101416823
N-benzyl-2-fluoro-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide
CID 101497565
N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 51673993
N-(3-ethoxy-2-hydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 102326688
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46007544
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide
CID 101366737
N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 170983805
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide
CID 23219895

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide (CID 16655816) is N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C[C@@H](O)COCc2ccccc2)C[C@H]2CO2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
The InChIKey is TXHFYWMHTWVLPV-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-16-7-9-20(10-8-16)27(23,24)21(12-19-15-26-19)11-18(22)14-25-13-17-5-3-2-4-6-17/h2-10,18-19,22H,11-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide?
N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide has a molecular weight of 391.49 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 16655816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).