methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate

C12H23NO5S — CID 65105198

IUPACmethyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC1(O)CCCCC1
InChIInChI=1S/C12H23NO5S/c1-18-11(14)6-5-9-19(16,17)13-10-12(15)7-3-2-4-8-12/h13,15H,2-10H2,1H3
InChIKeyGIUWVAKIHGBFDW-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.55
Rot. Bonds7

About methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate

methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate (PubChem CID 65105198) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate
PubChem CID65105198
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Namemethyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC1(O)CCCCC1
InChIInChI=1S/C12H23NO5S/c1-18-11(14)6-5-9-19(16,17)13-10-12(15)7-3-2-4-8-12/h13,15H,2-10H2,1H3
InChIKeyGIUWVAKIHGBFDW-UHFFFAOYSA-N
XLogP0.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]butanoate
CID 61457714
N-[(1-hydroxycycloheptyl)methyl]-3-methoxypropane-1-sulfonamide
CID 65122529
methyl 4-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]butanoate
CID 103848177
methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate
CID 107271038
methyl 3-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]propanoate
CID 65121496
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 4-[[1-(hydroxymethyl)cyclopropyl]sulfamoyl]butanoate
CID 115902866
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]butanoate
CID 115303566
methyl 4-(3-iodopropylsulfamoyl)butanoate
CID 106442100
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
methyl 4-(prop-2-enylsulfamoyl)butanoate
CID 61460361
methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
CID 54952218

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate (CID 65105198) is methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCC1(O)CCCCC1.
What is the InChIKey of methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate?
The InChIKey is GIUWVAKIHGBFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-18-11(14)6-5-9-19(16,17)13-10-12(15)7-3-2-4-8-12/h13,15H,2-10H2,1H3.
What are the key properties of methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate?
methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate has a molecular weight of 293.38 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate is sourced from PubChem (CID 65105198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).