methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate

C12H20N2O4S — CID 75455830

IUPACmethyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)NCC(C)C#N
InChIInChI=1S/C12H20N2O4S/c1-9(7-13)8-14-19(16,17)11-6-4-3-5-10(11)12(15)18-2/h9-11,14H,3-6,8H2,1-2H3
InChIKeyIZQZXOPPYMYOPD-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.80
Rot. Bonds5

About methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate

methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate (PubChem CID 75455830) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate
PubChem CID75455830
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Namemethyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)NCC(C)C#N
InChIInChI=1S/C12H20N2O4S/c1-9(7-13)8-14-19(16,17)11-6-4-3-5-10(11)12(15)18-2/h9-11,14H,3-6,8H2,1-2H3
InChIKeyIZQZXOPPYMYOPD-UHFFFAOYSA-N
XLogP0.80
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2-methoxycarbonylcyclohexyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660593
methyl 2-(2,2-diethoxyethylsulfamoyl)cyclopentane-1-carboxylate
CID 103343206
methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]cyclopentane-1-carboxylate
CID 106543941
methyl 2-[(2-ethyl-4-hydroxybutyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103343233
methyl 2-(propan-2-ylsulfamoyl)cyclopentane-1-carboxylate
CID 103342116
N-(2-cyanopropyl)cyclohexanesulfonamide
CID 62651123
methyl 2-(2-hydroxyethylsulfamoyl)cyclopentane-1-carboxylate
CID 103342396
methyl 2-(cyclooctylsulfamoyl)cyclopentane-1-carboxylate
CID 103342256
methyl 2-(2-cyclopropylethylsulfamoyl)cyclopentane-1-carboxylate
CID 103343145
methyl 2-(1-hydroxypropan-2-ylsulfamoyl)cyclopentane-1-carboxylate
CID 103342399
methyl 2-(dicyclopropylmethylsulfamoyl)cyclopentane-1-carboxylate
CID 103342807
methyl 2-[(1-aminocycloheptyl)methylsulfamoyl]cyclohexane-1-carboxylate
CID 120875669

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate (CID 75455830) is methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate is COC(=O)C1CCCCC1S(=O)(=O)NCC(C)C#N.
What is the InChIKey of methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate?
The InChIKey is IZQZXOPPYMYOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-9(7-13)8-14-19(16,17)11-6-4-3-5-10(11)12(15)18-2/h9-11,14H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate?
methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanopropylsulfamoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 75455830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).