N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C20H29NO3S — CID 22489504

IUPACN-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)cc1
InChIInChI=1S/C20H29NO3S/c1-18(2,3)14-6-8-16(9-7-14)21-25(23,24)13-20-11-10-15(12-17(20)22)19(20,4)5/h6-9,15,21H,10-13H2,1-5H3/t15-,20+/m1/s1
InChIKeyCUWJZSYAPPEYDO-QRWLVFNGSA-N
MW363.52 g/mol
LogP4.12
Rot. Bonds4

About N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 22489504) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID22489504
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC NameN-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)cc1
InChIInChI=1S/C20H29NO3S/c1-18(2,3)14-6-8-16(9-7-14)21-25(23,24)13-20-11-10-15(12-17(20)22)19(20,4)5/h6-9,15,21H,10-13H2,1-5H3/t15-,20+/m1/s1
InChIKeyCUWJZSYAPPEYDO-QRWLVFNGSA-N
XLogP4.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322880
N-(4-acetylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430864
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 21239517
N-(3,5-dichlorophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430829
N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide
CID 27059097
N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430836
N-cyclohexyl-4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide
CID 4279280
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide
CID 6591814
2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]phenyl]-N,N-dimethylacetamide
CID 91624479
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 3976469
N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide
CID 4315045
N-(3-bromophenyl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 40517529

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 22489504) is N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CC(C)(C)c1ccc(NS(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is CUWJZSYAPPEYDO-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-18(2,3)14-6-8-16(9-7-14)21-25(23,24)13-20-11-10-15(12-17(20)22)19(20,4)5/h6-9,15,21H,10-13H2,1-5H3/t15-,20+/m1/s1.
What are the key properties of N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 363.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 22489504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).