1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide

C21H35NO4S2 — CID 170691186

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CCC1CCCS1)CC1CCOC1)C(=O)C2
InChIInChI=1S/C21H35NO4S2/c1-20(2)17-5-8-21(20,19(23)12-17)15-28(24,25)22(13-16-7-10-26-14-16)9-6-18-4-3-11-27-18/h16-18H,3-15H2,1-2H3
InChIKeyGKPUJKMRZWKCEY-UHFFFAOYSA-N
MW429.65 g/mol
LogP3.34
Rot. Bonds8

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide (PubChem CID 170691186) has the molecular formula C21H35NO4S2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide
PubChem CID170691186
Molecular FormulaC21H35NO4S2
Molecular Weight429.65 g/mol
Exact Mass429.20
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CCC1CCCS1)CC1CCOC1)C(=O)C2
InChIInChI=1S/C21H35NO4S2/c1-20(2)17-5-8-21(20,19(23)12-17)15-28(24,25)22(13-16-7-10-26-14-16)9-6-18-4-3-11-27-18/h16-18H,3-15H2,1-2H3
InChIKeyGKPUJKMRZWKCEY-UHFFFAOYSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide (CID 170691186) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)N(CCC1CCCS1)CC1CCOC1)C(=O)C2.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide?
The InChIKey is GKPUJKMRZWKCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4S2/c1-20(2)17-5-8-21(20,19(23)12-17)15-28(24,25)22(13-16-7-10-26-14-16)9-6-18-4-3-11-27-18/h16-18H,3-15H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide has a molecular weight of 429.65 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 170691186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).