1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide

C23H33NO5S — CID 97427326

IUPAC1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc(C2(CNS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)CCOCC2)cc1
InChIInChI=1S/C23H33NO5S/c1-21(2)18-8-9-23(21,20(25)14-18)16-30(26,27)24-15-22(10-12-29-13-11-22)17-4-6-19(28-3)7-5-17/h4-7,18,24H,8-16H2,1-3H3/t18-,23-/m0/s1
InChIKeyLICFVMQPUNCTLG-MBSDFSHPSA-N
MW435.59 g/mol
LogP3.06
Rot. Bonds7

About 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide (PubChem CID 97427326) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide
PubChem CID97427326
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc(C2(CNS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)CCOCC2)cc1
InChIInChI=1S/C23H33NO5S/c1-21(2)18-8-9-23(21,20(25)14-18)16-30(26,27)24-15-22(10-12-29-13-11-22)17-4-6-19(28-3)7-5-17/h4-7,18,24H,8-16H2,1-3H3/t18-,23-/m0/s1
InChIKeyLICFVMQPUNCTLG-MBSDFSHPSA-N
XLogP3.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide?
The IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide (CID 97427326) is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide is COc1ccc(C2(CNS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)CCOCC2)cc1.
What is the InChIKey of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide?
The InChIKey is LICFVMQPUNCTLG-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-21(2)18-8-9-23(21,20(25)14-18)16-30(26,27)24-15-22(10-12-29-13-11-22)17-4-6-19(28-3)7-5-17/h4-7,18,24H,8-16H2,1-3H3/t18-,23-/m0/s1.
What are the key properties of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide?
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide has a molecular weight of 435.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97427326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).