methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate

C21H22ClF2N3O7S2 — CID 67155463

IUPACmethyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F
InChIInChI=1S/C21H22ClF2N3O7S2/c1-33-20(30)12(11-25-19(29)14-8-9-16(22)35-14)26-36(31,32)15-6-4-5-13(18(15)34-21(23)24)27-10-3-2-7-17(27)28/h4-6,8-9,12,21,26H,2-3,7,10-11H2,1H3,(H,25,29)
InChIKeyVFICFJFKULEHJT-UHFFFAOYSA-N
MW566.00 g/mol
LogP2.77
Rot. Bonds10

About methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate

methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate (PubChem CID 67155463) has the molecular formula C21H22ClF2N3O7S2 and a molecular weight of 566.00 g/mol. Its IUPAC name is methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate
PubChem CID67155463
Molecular FormulaC21H22ClF2N3O7S2
Molecular Weight566.00 g/mol
Exact Mass565.06
IUPAC Namemethyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F
InChIInChI=1S/C21H22ClF2N3O7S2/c1-33-20(30)12(11-25-19(29)14-8-9-16(22)35-14)26-36(31,32)15-6-4-5-13(18(15)34-21(23)24)27-10-3-2-7-17(27)28/h4-6,8-9,12,21,26H,2-3,7,10-11H2,1H3,(H,25,29)
InChIKeyVFICFJFKULEHJT-UHFFFAOYSA-N
XLogP2.77
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.00
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

5-Chloro-Thiophene-2-Carboxylic Acid [(S)-2-[2-Difluoromethoxy-3-(2-Oxo-Piperidin-1-Yl)-Benzenesulfonylamino]-3-((S)-3-Dimethylamino-Pyrrolidin-1-Yl)-3-Oxo-Propyl]-Amide
CID 72206621
[(3S)-1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]pyrrolidin-3-yl]-dimethylazanium
CID 78225348
N-[2-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 4876435
5-Chloro-thiophene-2-carboxylic acid {(S)-3-azepan-1-yl-2-[5-fluoro-2-methoxy-3-(3-oxo-morpholin-4-yl)-benzenesulfonylamino]-3-oxo-propyl}-amide
CID 44200976
5-chloro-N-[(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 44201211
5-chloro-N-[(2S)-3-(4-cyclopropylpiperazin-1-yl)-2-[[5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 44201212
1-{(S)-3-[(5-Chloro-thiophene-2-carbonyl)-amino]-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-propionyl}-piperidine-4-carboxylic acid
CID 67155307
1-[3-[(5-Chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid
CID 67155310
1-{(S)-3-[(5-Chloro-thiophene-2-carbonyl)-amino]-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-propionyl}-piperidine-4-carboxylic acid ethyl ester
CID 67155380
Ethyl 1-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 67155381
(S)-3-[(5-Chloro-thiophene-2-carbonyl)-amino]-2-[5-fluoro-2-methoxy-3-(3-oxo-morpholin-4-yl)-benzenesulfonylamino]-propionic acid
CID 67155453
3-[(5-Chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid
CID 67155455

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate (CID 67155463) is methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate is COC(=O)C(CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F.
What is the InChIKey of methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate?
The InChIKey is VFICFJFKULEHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O7S2/c1-33-20(30)12(11-25-19(29)14-8-9-16(22)35-14)26-36(31,32)15-6-4-5-13(18(15)34-21(23)24)27-10-3-2-7-17(27)28/h4-6,8-9,12,21,26H,2-3,7,10-11H2,1H3,(H,25,29).
What are the key properties of methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate?
methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate has a molecular weight of 566.00 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 67155463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).