N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

C20H26N2O5S2 — CID 100650715

IUPACN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C20H26N2O5S2/c1-14(18-12-15(26-3)6-11-19(18)27-4)21-20(23)13-22(2)29(24,25)17-9-7-16(28-5)8-10-17/h6-12,14H,13H2,1-5H3,(H,21,23)/t14-/m0/s1
InChIKeySOEXZZBISXBAJP-AWEZNQCLSA-N
MW438.57 g/mol
LogP2.92
Rot. Bonds9

About N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (PubChem CID 100650715) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
PubChem CID100650715
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C20H26N2O5S2/c1-14(18-12-15(26-3)6-11-19(18)27-4)21-20(23)13-22(2)29(24,25)17-9-7-16(28-5)8-10-17/h6-12,14H,13H2,1-5H3,(H,21,23)/t14-/m0/s1
InChIKeySOEXZZBISXBAJP-AWEZNQCLSA-N
XLogP2.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 125065161
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 125048875
2-[(4-ethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28546628
2-[benzenesulfonyl(methyl)amino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43891548
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28546036
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133210038
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546620
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26618752
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544990
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100768470
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 100758756
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 125053043

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (CID 100650715) is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is COc1ccc(OC)c([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The InChIKey is SOEXZZBISXBAJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-14(18-12-15(26-3)6-11-19(18)27-4)21-20(23)13-22(2)29(24,25)17-9-7-16(28-5)8-10-17/h6-12,14H,13H2,1-5H3,(H,21,23)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide has a molecular weight of 438.57 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100650715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).