2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide

C21H26N2O4S — CID 94018594

IUPAC2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(OC)cc1
InChIInChI=1S/C21H26N2O4S/c1-15(28-17-11-9-16(27-3)10-12-17)20(24)23-19-8-5-4-7-18(19)21(25)22-13-6-14-26-2/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyWFEZICVMWWYURA-HNNXBMFYSA-N
MW402.52 g/mol
LogP3.58
Rot. Bonds10

About 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide

2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide (PubChem CID 94018594) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide
PubChem CID94018594
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(OC)cc1
InChIInChI=1S/C21H26N2O4S/c1-15(28-17-11-9-16(27-3)10-12-17)20(24)23-19-8-5-4-7-18(19)21(25)22-13-6-14-26-2/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyWFEZICVMWWYURA-HNNXBMFYSA-N
XLogP3.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide
CID 38009756
2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92647201
N-(2-phenylethyl)-2-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzamide
CID 31493274
2-(4-methoxyphenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46772610
2-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 27055625
N-(3-methoxypropyl)-2-(2-naphthalen-2-yloxybutanoylamino)benzamide
CID 43909098
(2S)-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28632770
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907596
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 94011837
N-(3-methoxypropyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17148342

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide (CID 94018594) is 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(OC)cc1.
What is the InChIKey of 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide?
The InChIKey is WFEZICVMWWYURA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15(28-17-11-9-16(27-3)10-12-17)20(24)23-19-8-5-4-7-18(19)21(25)22-13-6-14-26-2/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide?
2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide has a molecular weight of 402.52 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 94018594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).