1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide

C16H27NO4S2 — CID 72717991

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide
SMILESCOC1(CNS(=O)(=O)CC23CCC(CC2=O)C3(C)C)CCSC1
InChIInChI=1S/C16H27NO4S2/c1-14(2)12-4-5-16(14,13(18)8-12)11-23(19,20)17-9-15(21-3)6-7-22-10-15/h12,17H,4-11H2,1-3H3
InChIKeyQFCUTJRDUCDNIE-UHFFFAOYSA-N
MW361.53 g/mol
LogP1.82
Rot. Bonds6

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide (PubChem CID 72717991) has the molecular formula C16H27NO4S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide
PubChem CID72717991
Molecular FormulaC16H27NO4S2
Molecular Weight361.53 g/mol
Exact Mass361.14
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide
SMILESCOC1(CNS(=O)(=O)CC23CCC(CC2=O)C3(C)C)CCSC1
InChIInChI=1S/C16H27NO4S2/c1-14(2)12-4-5-16(14,13(18)8-12)11-23(19,20)17-9-15(21-3)6-7-22-10-15/h12,17H,4-11H2,1-3H3
InChIKeyQFCUTJRDUCDNIE-UHFFFAOYSA-N
XLogP1.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide (CID 72717991) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide is COC1(CNS(=O)(=O)CC23CCC(CC2=O)C3(C)C)CCSC1.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide?
The InChIKey is QFCUTJRDUCDNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S2/c1-14(2)12-4-5-16(14,13(18)8-12)11-23(19,20)17-9-15(21-3)6-7-22-10-15/h12,17H,4-11H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide has a molecular weight of 361.53 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 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-[(3-methoxythiolan-3-yl)methyl]methanesulfonamide is sourced from PubChem (CID 72717991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).