methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate

C11H22N2O4S — CID 35326429

IUPACmethyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)N(C)C)CCCCCC1
InChIInChI=1S/C11H22N2O4S/c1-13(2)18(15,16)12-11(10(14)17-3)8-6-4-5-7-9-11/h12H,4-9H2,1-3H3
InChIKeyIVEWZJMSHFYPFQ-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.65
Rot. Bonds4

About methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate

methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate (PubChem CID 35326429) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate
PubChem CID35326429
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Namemethyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)N(C)C)CCCCCC1
InChIInChI=1S/C11H22N2O4S/c1-13(2)18(15,16)12-11(10(14)17-3)8-6-4-5-7-9-11/h12H,4-9H2,1-3H3
InChIKeyIVEWZJMSHFYPFQ-UHFFFAOYSA-N
XLogP0.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate (CID 35326429) is methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate is COC(=O)C1(NS(=O)(=O)N(C)C)CCCCCC1.
What is the InChIKey of methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate?
The InChIKey is IVEWZJMSHFYPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-13(2)18(15,16)12-11(10(14)17-3)8-6-4-5-7-9-11/h12H,4-9H2,1-3H3.
What are the key properties of methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate?
methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 35326429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).