1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide

C20H24N2O3S2 — CID 90628117

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1cncc(-c3ccsc3)c1)C(=O)C2
InChIInChI=1S/C20H24N2O3S2/c1-19(2)17-3-5-20(19,18(23)8-17)13-27(24,25)22-10-14-7-16(11-21-9-14)15-4-6-26-12-15/h4,6-7,9,11-12,17,22H,3,5,8,10,13H2,1-2H3
InChIKeyAOOABTNZIQUMDZ-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.62
Rot. Bonds6

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide (PubChem CID 90628117) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide
PubChem CID90628117
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1cncc(-c3ccsc3)c1)C(=O)C2
InChIInChI=1S/C20H24N2O3S2/c1-19(2)17-3-5-20(19,18(23)8-17)13-27(24,25)22-10-14-7-16(11-21-9-14)15-4-6-26-12-15/h4,6-7,9,11-12,17,22H,3,5,8,10,13H2,1-2H3
InChIKeyAOOABTNZIQUMDZ-UHFFFAOYSA-N
XLogP3.62
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.62
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-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide (CID 90628117) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)NCc1cncc(-c3ccsc3)c1)C(=O)C2.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide?
The InChIKey is AOOABTNZIQUMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-19(2)17-3-5-20(19,18(23)8-17)13-27(24,25)22-10-14-7-16(11-21-9-14)15-4-6-26-12-15/h4,6-7,9,11-12,17,22H,3,5,8,10,13H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide has a molecular weight of 404.56 g/mol, XLogP of 3.62, 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-[(5-thiophen-3-yl-3-pyridinyl)methyl]methanesulfonamide is sourced from PubChem (CID 90628117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).