methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate

C12H23NO5S — CID 65121496

IUPACmethyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCC1(O)CCCC(C)C1
InChIInChI=1S/C12H23NO5S/c1-10-4-3-6-12(15,8-10)9-13-19(16,17)7-5-11(14)18-2/h10,13,15H,3-9H2,1-2H3
InChIKeyCSWPXHJMXYDIGR-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.41
Rot. Bonds6

About methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate

methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate (PubChem CID 65121496) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate
PubChem CID65121496
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Namemethyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCC1(O)CCCC(C)C1
InChIInChI=1S/C12H23NO5S/c1-10-4-3-6-12(15,8-10)9-13-19(16,17)7-5-11(14)18-2/h10,13,15H,3-9H2,1-2H3
InChIKeyCSWPXHJMXYDIGR-UHFFFAOYSA-N
XLogP0.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate
CID 65105198
1-[(ethylsulfamoylamino)methyl]-3-methylcyclohexan-1-ol
CID 115754155
3-methyl-1-[(2-methylpropylsulfamoylamino)methyl]cyclohexan-1-ol
CID 114815697
N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]acetamide
CID 36689616
(1-hydroxy-3-methylcyclohexyl)methylurea
CID 63374230
2-[(1-hydroxy-3-methylcyclohexyl)methylamino]ethanesulfonamide
CID 114385265
2-amino-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-3-methoxypropanamide
CID 81102329
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-methylsulfonylpropanamide
CID 112695770
methyl 4-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]butanoate
CID 103848177
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]butanoate
CID 61457714
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-(2-methoxyethoxy)acetamide
CID 65123962
3-ethoxy-N-[(1-hydroxy-3-methylcyclohexyl)methyl]propanamide
CID 65123625

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate (CID 65121496) is methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NCC1(O)CCCC(C)C1.
What is the InChIKey of methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate?
The InChIKey is CSWPXHJMXYDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-10-4-3-6-12(15,8-10)9-13-19(16,17)7-5-11(14)18-2/h10,13,15H,3-9H2,1-2H3.
What are the key properties of methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate?
methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate has a molecular weight of 293.38 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate is sourced from PubChem (CID 65121496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).