N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C17H22ClNO3S — CID 23430836

IUPACN-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc1Cl
InChIInChI=1S/C17H22ClNO3S/c1-11-4-5-13(9-14(11)18)19-23(21,22)10-17-7-6-12(8-15(17)20)16(17,2)3/h4-5,9,12,19H,6-8,10H2,1-3H3/t12-,17+/m0/s1
InChIKeyOEXLSDATXNBAEQ-YVEFUNNKSA-N
MW355.89 g/mol
LogP3.79
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 23430836) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID23430836
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC NameN-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc1Cl
InChIInChI=1S/C17H22ClNO3S/c1-11-4-5-13(9-14(11)18)19-23(21,22)10-17-7-6-12(8-15(17)20)16(17,2)3/h4-5,9,12,19H,6-8,10H2,1-3H3/t12-,17+/m0/s1
InChIKeyOEXLSDATXNBAEQ-YVEFUNNKSA-N
XLogP3.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 21239517
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanesulfonamide
CID 41072600
N-(3,5-dichlorophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430829
N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide
CID 4315045
N-(2-chloro-6-methylphenyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 51058518
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22489504
N-(3-bromophenyl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 40517529
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730440
4-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322880
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 3976469
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide
CID 6591814
N-(4-acetylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430864

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 23430836) is N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is Cc1ccc(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is OEXLSDATXNBAEQ-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-11-4-5-13(9-14(11)18)19-23(21,22)10-17-7-6-12(8-15(17)20)16(17,2)3/h4-5,9,12,19H,6-8,10H2,1-3H3/t12-,17+/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 355.89 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 23430836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).