3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide

C16H22N2O5S2 — CID 2813170

IUPAC3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIInChI=1S/C16H22N2O5S2/c1-15(2)11-6-7-16(15,14(19)8-11)10-24(20,21)18-12-4-3-5-13(9-12)25(17,22)23/h3-5,9,11,18H,6-8,10H2,1-2H3,(H2,17,22,23)
InChIKeyACAYLVCPBSTIHV-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.47
Rot. Bonds5

About 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide

3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide (PubChem CID 2813170) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide
PubChem CID2813170
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIInChI=1S/C16H22N2O5S2/c1-15(2)11-6-7-16(15,14(19)8-11)10-24(20,21)18-12-4-3-5-13(9-12)25(17,22)23/h3-5,9,11,18H,6-8,10H2,1-2H3,(H2,17,22,23)
InChIKeyACAYLVCPBSTIHV-UHFFFAOYSA-N
XLogP1.47
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7,7-Dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)-N-phenylmethanesulfonamide
CID 386481
(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)-N-[4-(1-piperidinylsulfonyl)phenyl]methanesulfonamide
CID 4143679
N-cyclohexyl-4-[(7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide
CID 4279280
3-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53320229
4-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322880
4-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322881
3-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322882
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide
CID 5165612
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-phenylmethanesulfonamide
CID 1537022
1-((((3-Fluorophenyl)amino)sulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 3258767
1-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3365068
1-({[(4-Fluorophenyl)amino]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 4231969

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide?
The IUPAC name of 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide (CID 2813170) is 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide?
The canonical SMILES for 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2.
What is the InChIKey of 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide?
The InChIKey is ACAYLVCPBSTIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-15(2)11-6-7-16(15,14(19)8-11)10-24(20,21)18-12-4-3-5-13(9-12)25(17,22)23/h3-5,9,11,18H,6-8,10H2,1-2H3,(H2,17,22,23).
What are the key properties of 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide?
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide has a molecular weight of 386.50 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2813170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).