N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide

C18H24N2O5S3 — CID 97235373

IUPACN-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
SMILESCS[C@@H](CO)[C@@H](C)NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H24N2O5S3/c1-13(16(11-21)26-3)19-17(22)12-25-15-8-6-14(7-9-15)20(2)28(23,24)18-5-4-10-27-18/h4-10,13,16,21H,11-12H2,1-3H3,(H,19,22)/t13-,16+/m1/s1
InChIKeyITWWBQPHASYBPF-CJNGLKHVSA-N
MW444.60 g/mol
LogP2.18
Rot. Bonds10

About N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide

N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide (PubChem CID 97235373) has the molecular formula C18H24N2O5S3 and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
PubChem CID97235373
Molecular FormulaC18H24N2O5S3
Molecular Weight444.60 g/mol
Exact Mass444.08
IUPAC NameN-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
SMILESCS[C@@H](CO)[C@@H](C)NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H24N2O5S3/c1-13(16(11-21)26-3)19-17(22)12-25-15-8-6-14(7-9-15)20(2)28(23,24)18-5-4-10-27-18/h4-10,13,16,21H,11-12H2,1-3H3,(H,19,22)/t13-,16+/m1/s1
InChIKeyITWWBQPHASYBPF-CJNGLKHVSA-N
XLogP2.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide with MolForge

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 120506152
N-(2-methylpropyl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 26057857
N-ethyl-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 26057856
methyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 42982225
(2-amino-2-oxoethyl) 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 8820335
N-(3,5-dimethylphenyl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 16545390
N-[4-(carbamoylamino)phenyl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 33152745
N-(4-fluorophenyl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 16547796
2-(4-bromophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798879
N-[(2R)-2-anilino-3-methylbutyl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 25354917
3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 30138427
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 17428999

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide?
The IUPAC name of N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide (CID 97235373) is N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide.
What is the SMILES notation for N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide?
The canonical SMILES for N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide is CS[C@@H](CO)[C@@H](C)NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide?
The InChIKey is ITWWBQPHASYBPF-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H24N2O5S3/c1-13(16(11-21)26-3)19-17(22)12-25-15-8-6-14(7-9-15)20(2)28(23,24)18-5-4-10-27-18/h4-10,13,16,21H,11-12H2,1-3H3,(H,19,22)/t13-,16+/m1/s1.
What are the key properties of N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide?
N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide has a molecular weight of 444.60 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide is sourced from PubChem (CID 97235373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).