methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

C18H18ClNO5S2 — CID 42459950

IUPACmethyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C18H18ClNO5S2/c1-25-18(22)17-15(7-9-26-17)27(23,24)20-8-3-5-13(11-20)16(21)12-4-2-6-14(19)10-12/h2,4,6-7,9-10,13H,3,5,8,11H2,1H3/t13-/m1/s1
InChIKeyCMNRVRIVDDFIIC-CYBMUJFWSA-N
MW427.93 g/mol
LogP3.47
Rot. Bonds5

About methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 42459950) has the molecular formula C18H18ClNO5S2 and a molecular weight of 427.93 g/mol. Its IUPAC name is methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID42459950
Molecular FormulaC18H18ClNO5S2
Molecular Weight427.93 g/mol
Exact Mass427.03
IUPAC Namemethyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C18H18ClNO5S2/c1-25-18(22)17-15(7-9-26-17)27(23,24)20-8-3-5-13(11-20)16(21)12-4-2-6-14(19)10-12/h2,4,6-7,9-10,13H,3,5,8,11H2,1H3/t13-/m1/s1
InChIKeyCMNRVRIVDDFIIC-CYBMUJFWSA-N
XLogP3.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorophenyl)-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 26334488
(3-chlorophenyl)-[(3R)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 26327318
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
CID 70315573
CID 70315573
methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 104975164
methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
CID 46808049
methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate
CID 45169004
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
(3R)-3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 25385725
methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 46764341
methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 122268434

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 42459950) is methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is CMNRVRIVDDFIIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClNO5S2/c1-25-18(22)17-15(7-9-26-17)27(23,24)20-8-3-5-13(11-20)16(21)12-4-2-6-14(19)10-12/h2,4,6-7,9-10,13H,3,5,8,11H2,1H3/t13-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 427.93 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 42459950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).