2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C22H26N2O4S — CID 92647201

IUPAC2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H26N2O4S/c1-15(29-18-11-9-16(27-2)10-12-18)21(25)24-20-8-4-3-7-19(20)22(26)23-14-17-6-5-13-28-17/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1
InChIKeyIBOVFMVDWLUKJH-WBVHZDCISA-N
MW414.53 g/mol
LogP3.72
Rot. Bonds8

About 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 92647201) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID92647201
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H26N2O4S/c1-15(29-18-11-9-16(27-2)10-12-18)21(25)24-20-8-4-3-7-19(20)22(26)23-14-17-6-5-13-28-17/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1
InChIKeyIBOVFMVDWLUKJH-WBVHZDCISA-N
XLogP3.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30753760
2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94018644
2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40746933
2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415608
2-[(2-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133204331
2-[[(2R)-2-(3-methoxyphenoxy)butanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 28577313
2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide
CID 94018594
2-(2-naphthalen-2-yloxybutanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 46771645
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide
CID 100532119
2-[2-(4-fluorophenoxy)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 92647201) is 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is IBOVFMVDWLUKJH-WBVHZDCISA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-15(29-18-11-9-16(27-2)10-12-18)21(25)24-20-8-4-3-7-19(20)22(26)23-14-17-6-5-13-28-17/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1.
What are the key properties of 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 414.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 92647201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).