methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate

C17H19ClN2O6S3 — CID 30872655

IUPACmethyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C17H19ClN2O6S3/c1-26-17(21)12-4-5-14(18)15(11-12)29(24,25)20-8-6-13(7-9-20)19-28(22,23)16-3-2-10-27-16/h2-5,10-11,13,19H,6-9H2,1H3
InChIKeyZXXXDWCGVVYMKQ-UHFFFAOYSA-N
MW479.00 g/mol
LogP2.32
Rot. Bonds6

About methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate

methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate (PubChem CID 30872655) has the molecular formula C17H19ClN2O6S3 and a molecular weight of 479.00 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate
PubChem CID30872655
Molecular FormulaC17H19ClN2O6S3
Molecular Weight479.00 g/mol
Exact Mass478.01
IUPAC Namemethyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C17H19ClN2O6S3/c1-26-17(21)12-4-5-14(18)15(11-12)29(24,25)20-8-6-13(7-9-20)19-28(22,23)16-3-2-10-27-16/h2-5,10-11,13,19H,6-9H2,1H3
InChIKeyZXXXDWCGVVYMKQ-UHFFFAOYSA-N
XLogP2.32
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate
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methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
N-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate (CID 30872655) is methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is ZXXXDWCGVVYMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O6S3/c1-26-17(21)12-4-5-14(18)15(11-12)29(24,25)20-8-6-13(7-9-20)19-28(22,23)16-3-2-10-27-16/h2-5,10-11,13,19H,6-9H2,1H3.
What are the key properties of methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate?
methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 479.00 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 30872655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).