methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate

C11H20ClNO4S — CID 107858831

IUPACmethyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)CCCCl)CCCCC1
InChIInChI=1S/C11H20ClNO4S/c1-17-10(14)11(6-3-2-4-7-11)13-18(15,16)9-5-8-12/h13H,2-9H2,1H3
InChIKeyLSOIGSHYNIQNKS-UHFFFAOYSA-N
MW297.80 g/mol
LogP1.41
Rot. Bonds6

About methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate

methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate (PubChem CID 107858831) has the molecular formula C11H20ClNO4S and a molecular weight of 297.80 g/mol. Its IUPAC name is methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate
PubChem CID107858831
Molecular FormulaC11H20ClNO4S
Molecular Weight297.80 g/mol
Exact Mass297.08
IUPAC Namemethyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)CCCCl)CCCCC1
InChIInChI=1S/C11H20ClNO4S/c1-17-10(14)11(6-3-2-4-7-11)13-18(15,16)9-5-8-12/h13H,2-9H2,1H3
InChIKeyLSOIGSHYNIQNKS-UHFFFAOYSA-N
XLogP1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate
CID 107858830
3-chloro-N-(1-methylcyclopentyl)propane-1-sulfonamide
CID 61368525
methyl 1-(ethylsulfamoylamino)cyclohexane-1-carboxylate
CID 14976116
methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate
CID 35326429
methyl 1-(ethylamino)cyclododecane-1-carboxylate
CID 60788037
1-(2-ethoxyethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 55174686
1-(2-methoxyethylsulfonylamino)cyclobutane-1-carboxylic acid
CID 81164087
methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate
CID 23236638
3-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propane-1-sulfonamide
CID 103968261
methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 31854379
methyl 1-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 22907072
methyl 1-[(4-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 43053414

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate (CID 107858831) is methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate is COC(=O)C1(NS(=O)(=O)CCCCl)CCCCC1.
What is the InChIKey of methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate?
The InChIKey is LSOIGSHYNIQNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4S/c1-17-10(14)11(6-3-2-4-7-11)13-18(15,16)9-5-8-12/h13H,2-9H2,1H3.
What are the key properties of methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate?
methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate has a molecular weight of 297.80 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 107858831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).