methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate

C13H19NO5S2 — CID 102794951

IUPACmethyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H19NO5S2/c1-8-7-20-11(13(16)19-2)12(8)21(17,18)14-9-5-3-4-6-10(9)15/h7,9-10,14-15H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyZMIMNIUOERRPCY-UWVGGRQHSA-N
MW333.43 g/mol
LogP1.42
Rot. Bonds4

About methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate

methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate (PubChem CID 102794951) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate
PubChem CID102794951
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Namemethyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H19NO5S2/c1-8-7-20-11(13(16)19-2)12(8)21(17,18)14-9-5-3-4-6-10(9)15/h7,9-10,14-15H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyZMIMNIUOERRPCY-UWVGGRQHSA-N
XLogP1.42
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate
CID 125138313
methyl 4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]thiophene-2-carboxylate
CID 102747997
methyl 4-methyl-3-[(1-oxothian-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 102749287
methyl 4-methyl-3-[(1-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 102748004
methyl 4-methyl-3-(pyrrolidin-3-ylsulfamoyl)thiophene-2-carboxylate
CID 120874655
methyl 4-methyl-3-(pyrrolidin-3-ylsulfamoyl)thiophene-2-carboxylate;hydrochloride
CID 120874654
methyl 3-[cyclopentyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102747971
methyl 4-methyl-3-[(3-methylsulfanylcyclopentyl)sulfamoyl]thiophene-2-carboxylate
CID 102794883
methyl 4-methyl-3-[(1-methylcyclobutyl)sulfamoyl]thiophene-2-carboxylate
CID 102749299
methyl 3-(carbamoylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 140994408
N-[(1S,2S)-2-hydroxycyclohexyl]-2,4,6-trimethylbenzenesulfonamide
CID 104953218
methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102749517

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate (CID 102794951) is methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1S(=O)(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate?
The InChIKey is ZMIMNIUOERRPCY-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-8-7-20-11(13(16)19-2)12(8)21(17,18)14-9-5-3-4-6-10(9)15/h7,9-10,14-15H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate?
methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 102794951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).