methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate

C12H16ClNO4S2 — CID 28664454

IUPACmethyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C12H16ClNO4S2/c1-8-4-3-5-14(7-8)20(16,17)9-6-10(13)19-11(9)12(15)18-2/h6,8H,3-5,7H2,1-2H3/t8-/m1/s1
InChIKeyZLNMSXGCAQPNCM-MRVPVSSYSA-N
MW337.85 g/mol
LogP2.61
Rot. Bonds3

About methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 28664454) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID28664454
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Namemethyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C12H16ClNO4S2/c1-8-4-3-5-14(7-8)20(16,17)9-6-10(13)19-11(9)12(15)18-2/h6,8H,3-5,7H2,1-2H3/t8-/m1/s1
InChIKeyZLNMSXGCAQPNCM-MRVPVSSYSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 37476994
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748532
(3R)-1-(2,4-dichlorophenyl)sulfonyl-3-methylpiperidine
CID 27210471
methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate
CID 51052816
tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate
CID 97007657
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carbohydrazide
CID 26585376
3-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carbohydrazide
CID 26585377
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 3144185
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 28664454) is methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C)C1.
What is the InChIKey of methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is ZLNMSXGCAQPNCM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-8-4-3-5-14(7-8)20(16,17)9-6-10(13)19-11(9)12(15)18-2/h6,8H,3-5,7H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 28664454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).