N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide

C18H24N2O6S2 — CID 27059097

IUPACN-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1
InChIInChI=1S/C18H24N2O6S2/c1-12(21)19-28(25,26)15-6-4-14(5-7-15)20-27(23,24)11-18-9-8-13(10-16(18)22)17(18,2)3/h4-7,13,20H,8-11H2,1-3H3,(H,19,21)/t13-,18-/m0/s1
InChIKeyXQJAPABJEAZQFV-UGSOOPFHSA-N
MW428.53 g/mol
LogP1.65
Rot. Bonds6

About N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide

N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide (PubChem CID 27059097) has the molecular formula C18H24N2O6S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide
PubChem CID27059097
Molecular FormulaC18H24N2O6S2
Molecular Weight428.53 g/mol
Exact Mass428.11
IUPAC NameN-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1
InChIInChI=1S/C18H24N2O6S2/c1-12(21)19-28(25,26)15-6-4-14(5-7-15)20-27(23,24)11-18-9-8-13(10-16(18)22)17(18,2)3/h4-7,13,20H,8-11H2,1-3H3,(H,19,21)/t13-,18-/m0/s1
InChIKeyXQJAPABJEAZQFV-UGSOOPFHSA-N
XLogP1.65
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide (CID 27059097) is N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1.
What is the InChIKey of N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide?
The InChIKey is XQJAPABJEAZQFV-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H24N2O6S2/c1-12(21)19-28(25,26)15-6-4-14(5-7-15)20-27(23,24)11-18-9-8-13(10-16(18)22)17(18,2)3/h4-7,13,20H,8-11H2,1-3H3,(H,19,21)/t13-,18-/m0/s1.
What are the key properties of N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide?
N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide has a molecular weight of 428.53 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide is sourced from PubChem (CID 27059097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).