tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide

C20H40N2O5S — CID 86645760

IUPACtert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide
SMILESCC(C)(C)NC(=O)O.NS(=O)(=O)C1(CCCCCCCCCCCC=O)CC1
InChIInChI=1S/C15H29NO3S.C5H11NO2/c16-20(18,19)15(12-13-15)11-9-7-5-3-1-2-4-6-8-10-14-17;1-5(2,3)6-4(7)8/h14H,1-13H2,(H2,16,18,19);6H,1-3H3,(H,7,8)
InChIKeyCXIZDJHSTVSCEH-UHFFFAOYSA-N
MW420.62 g/mol
LogP4.35
Rot. Bonds13

About tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide

tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide (PubChem CID 86645760) has the molecular formula C20H40N2O5S and a molecular weight of 420.62 g/mol. Its IUPAC name is tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound Nametert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide
PubChem CID86645760
Molecular FormulaC20H40N2O5S
Molecular Weight420.62 g/mol
Exact Mass420.27
IUPAC Nametert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide
SMILESCC(C)(C)NC(=O)O.NS(=O)(=O)C1(CCCCCCCCCCCC=O)CC1
InChIInChI=1S/C15H29NO3S.C5H11NO2/c16-20(18,19)15(12-13-15)11-9-7-5-3-1-2-4-6-8-10-14-17;1-5(2,3)6-4(7)8/h14H,1-13H2,(H2,16,18,19);6H,1-3H3,(H,7,8)
InChIKeyCXIZDJHSTVSCEH-UHFFFAOYSA-N
XLogP4.35
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide?
The IUPAC name of tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide (CID 86645760) is tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide?
The canonical SMILES for tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide is CC(C)(C)NC(=O)O.NS(=O)(=O)C1(CCCCCCCCCCCC=O)CC1.
What is the InChIKey of tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide?
The InChIKey is CXIZDJHSTVSCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S.C5H11NO2/c16-20(18,19)15(12-13-15)11-9-7-5-3-1-2-4-6-8-10-14-17;1-5(2,3)6-4(7)8/h14H,1-13H2,(H2,16,18,19);6H,1-3H3,(H,7,8).
What are the key properties of tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide?
tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide has a molecular weight of 420.62 g/mol, XLogP of 4.35, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcarbamic acid;1-(12-oxododecyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 86645760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).