methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate

C26H33N3O8S — CID 3231798

IUPACmethyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)C(Cc2cccc(OC)c2OC)NC(C)=O)CC1
InChIInChI=1S/C26H33N3O8S/c1-17(30)27-21(16-18-8-7-10-22(35-2)24(18)36-3)25(31)28-19-12-14-29(15-13-19)38(33,34)23-11-6-5-9-20(23)26(32)37-4/h5-11,19,21H,12-16H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyJCDSUZDAXYSGHF-UHFFFAOYSA-N
MW547.63 g/mol
LogP1.51
Rot. Bonds10

About methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate (PubChem CID 3231798) has the molecular formula C26H33N3O8S and a molecular weight of 547.63 g/mol. Its IUPAC name is methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate
PubChem CID3231798
Molecular FormulaC26H33N3O8S
Molecular Weight547.63 g/mol
Exact Mass547.20
IUPAC Namemethyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)C(Cc2cccc(OC)c2OC)NC(C)=O)CC1
InChIInChI=1S/C26H33N3O8S/c1-17(30)27-21(16-18-8-7-10-22(35-2)24(18)36-3)25(31)28-19-12-14-29(15-13-19)38(33,34)23-11-6-5-9-20(23)26(32)37-4/h5-11,19,21H,12-16H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyJCDSUZDAXYSGHF-UHFFFAOYSA-N
XLogP1.51
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

(2S)-2-acetamido-3-(2,3-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 98113998
2-acetamido-N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 3231782
(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 93473313
(2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide
CID 40783703
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 6490056
2-acetamido-3-(2,5-dimethoxyphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 3231786
2-acetamido-3-(2-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 3227068
(2S)-2-acetamido-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,4-dimethoxyphenyl)propanamide
CID 93473311
2-acetamido-N-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 6487306
2-acetamido-3-(2-methylphenyl)-N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]propanamide
CID 646596
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
N-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55625521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate (CID 3231798) is methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)C(Cc2cccc(OC)c2OC)NC(C)=O)CC1.
What is the InChIKey of methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is JCDSUZDAXYSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O8S/c1-17(30)27-21(16-18-8-7-10-22(35-2)24(18)36-3)25(31)28-19-12-14-29(15-13-19)38(33,34)23-11-6-5-9-20(23)26(32)37-4/h5-11,19,21H,12-16H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 547.63 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-acetamido-3-(2,3-dimethoxyphenyl)propanoyl]amino]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 3231798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).