dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

C17H25NO6S2 — CID 11928382

IUPACdimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(C(=O)OC)c1C
InChIInChI=1S/C17H25NO6S2/c1-9-7-6-8-12(10(9)2)18-26(21,22)17-13(15(19)23-4)11(3)14(25-17)16(20)24-5/h9-10,12,18H,6-8H2,1-5H3/t9-,10+,12-/m1/s1
InChIKeyUXGKIFIUGCPGNO-JFGNBEQYSA-N
MW403.52 g/mol
LogP2.73
Rot. Bonds5

About dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 11928382) has the molecular formula C17H25NO6S2 and a molecular weight of 403.52 g/mol. Its IUPAC name is dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID11928382
Molecular FormulaC17H25NO6S2
Molecular Weight403.52 g/mol
Exact Mass403.11
IUPAC Namedimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(C(=O)OC)c1C
InChIInChI=1S/C17H25NO6S2/c1-9-7-6-8-12(10(9)2)18-26(21,22)17-13(15(19)23-4)11(3)14(25-17)16(20)24-5/h9-10,12,18H,6-8H2,1-5H3/t9-,10+,12-/m1/s1
InChIKeyUXGKIFIUGCPGNO-JFGNBEQYSA-N
XLogP2.73
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 40846926
N-(2,3-dimethylcyclohexyl)-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 60724010
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate
CID 2398131
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
dimethyl 3-methyl-5-(naphthalen-1-ylsulfamoyl)thiophene-2,4-dicarboxylate
CID 3640880
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate
CID 3638106
3-amino-N-(2,3-dimethylcyclohexyl)-5-methylbenzenesulfonamide
CID 43256183
N-(2,3-dimethylcyclohexyl)-4-methyl-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106060252
4-bromo-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11895768
2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide
CID 55387058
dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 3502522
2-amino-4-methyl-N-(2-methylcyclohexyl)-1,3-thiazole-5-sulfonamide
CID 63945785

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (CID 11928382) is dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(S(=O)(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is UXGKIFIUGCPGNO-JFGNBEQYSA-N. The full InChI is InChI=1S/C17H25NO6S2/c1-9-7-6-8-12(10(9)2)18-26(21,22)17-13(15(19)23-4)11(3)14(25-17)16(20)24-5/h9-10,12,18H,6-8H2,1-5H3/t9-,10+,12-/m1/s1.
What are the key properties of dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 11928382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).