N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide

C14H27NO5S2 — CID 127332273

IUPACN-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCCOC2CCCCCC2)CC1
InChIInChI=1S/C14H27NO5S2/c16-21(17)11-7-14(8-12-21)22(18,19)15-9-10-20-13-5-3-1-2-4-6-13/h13-15H,1-12H2
InChIKeyYBTBPUZEBFJUDS-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.22
Rot. Bonds6

About N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide

N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 127332273) has the molecular formula C14H27NO5S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID127332273
Molecular FormulaC14H27NO5S2
Molecular Weight353.51 g/mol
Exact Mass353.13
IUPAC NameN-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCCOC2CCCCCC2)CC1
InChIInChI=1S/C14H27NO5S2/c16-21(17)11-7-14(8-12-21)22(18,19)15-9-10-20-13-5-3-1-2-4-6-13/h13-15H,1-12H2
InChIKeyYBTBPUZEBFJUDS-UHFFFAOYSA-N
XLogP1.22
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide (CID 127332273) is N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NCCOC2CCCCCC2)CC1.
What is the InChIKey of N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is YBTBPUZEBFJUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S2/c16-21(17)11-7-14(8-12-21)22(18,19)15-9-10-20-13-5-3-1-2-4-6-13/h13-15H,1-12H2.
What are the key properties of N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide?
N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 353.51 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 127332273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).