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

C20H27ClN2O4S — CID 86884402

IUPACN-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide
SMILESCc1ccc(NC(=O)CCNS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c(Cl)c1
InChIInChI=1S/C20H27ClN2O4S/c1-13-4-5-16(15(21)10-13)23-18(25)7-9-22-28(26,27)12-20-8-6-14(11-17(20)24)19(20,2)3/h4-5,10,14,22H,6-9,11-12H2,1-3H3,(H,23,25)
InChIKeyFZTDASMFKQBDQA-UHFFFAOYSA-N
MW426.97 g/mol
LogP3.29
Rot. Bonds7

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

N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide (PubChem CID 86884402) has the molecular formula C20H27ClN2O4S and a molecular weight of 426.97 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide
PubChem CID86884402
Molecular FormulaC20H27ClN2O4S
Molecular Weight426.97 g/mol
Exact Mass426.14
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide
SMILESCc1ccc(NC(=O)CCNS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c(Cl)c1
InChIInChI=1S/C20H27ClN2O4S/c1-13-4-5-16(15(21)10-13)23-18(25)7-9-22-28(26,27)12-20-8-6-14(11-17(20)24)19(20,2)3/h4-5,10,14,22H,6-9,11-12H2,1-3H3,(H,23,25)
InChIKeyFZTDASMFKQBDQA-UHFFFAOYSA-N
XLogP3.29
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730436
N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
N-(2,3-dichlorophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430856
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide
CID 55681880
1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)ethyl]methanesulfonamide
CID 23314693
3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride
CID 135389995
3-[(2-chloro-5-fluorophenyl)sulfonylamino]-N-(2-chloro-4-methylphenyl)propanamide
CID 86888312
N-(2-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide
CID 86884394
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 7222198
N-(2-chloro-4-methylphenyl)-3-[[(2S,3R)-2-methyloxolan-3-yl]amino]propanamide
CID 97072287
N-cyclopentyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 4650688
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2-chloro-4-methylphenyl)propanamide
CID 86884406

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide (CID 86884402) is N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide is Cc1ccc(NC(=O)CCNS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide?
The InChIKey is FZTDASMFKQBDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4S/c1-13-4-5-16(15(21)10-13)23-18(25)7-9-22-28(26,27)12-20-8-6-14(11-17(20)24)19(20,2)3/h4-5,10,14,22H,6-9,11-12H2,1-3H3,(H,23,25).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide has a molecular weight of 426.97 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide is sourced from PubChem (CID 86884402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).