methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate

C22H21NO6S2 — CID 101470451

IUPACmethyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate
SMILESCOC(=O)O[C@H](C(=O)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccsc1
InChIInChI=1S/C22H21NO6S2/c1-15-8-10-18(11-9-15)31(26,27)23-19(17-12-13-30-14-17)21(29-22(25)28-2)20(24)16-6-4-3-5-7-16/h3-14,19,21,23H,1-2H3/t19-,21-/m0/s1
InChIKeyYQRNVXAIQOMNRC-FPOVZHCZSA-N
MW459.55 g/mol
LogP4.11
Rot. Bonds8

About methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate

methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate (PubChem CID 101470451) has the molecular formula C22H21NO6S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate
PubChem CID101470451
Molecular FormulaC22H21NO6S2
Molecular Weight459.55 g/mol
Exact Mass459.08
IUPAC Namemethyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate
SMILESCOC(=O)O[C@H](C(=O)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccsc1
InChIInChI=1S/C22H21NO6S2/c1-15-8-10-18(11-9-15)31(26,27)23-19(17-12-13-30-14-17)21(29-22(25)28-2)20(24)16-6-4-3-5-7-16/h3-14,19,21,23H,1-2H3/t19-,21-/m0/s1
InChIKeyYQRNVXAIQOMNRC-FPOVZHCZSA-N
XLogP4.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate 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

N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102280793
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135058637
N-[(1S,2R)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide;N-[(1R,2S)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 139042258
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 102590262
N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102280791

Frequently Asked Questions

What is the IUPAC name of methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate?
The IUPAC name of methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate (CID 101470451) is methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate.
What is the SMILES notation for methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate?
The canonical SMILES for methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate is COC(=O)O[C@H](C(=O)c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccsc1.
What is the InChIKey of methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate?
The InChIKey is YQRNVXAIQOMNRC-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H21NO6S2/c1-15-8-10-18(11-9-15)31(26,27)23-19(17-12-13-30-14-17)21(29-22(25)28-2)20(24)16-6-4-3-5-7-16/h3-14,19,21,23H,1-2H3/t19-,21-/m0/s1.
What are the key properties of methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate?
methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate has a molecular weight of 459.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate is sourced from PubChem (CID 101470451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).