(1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane

C16H22ClFN2O3S — CID 99697810

IUPAC(1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane
SMILESCN(Cc1c(F)cccc1Cl)S(=O)(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C16H22ClFN2O3S/c1-16(2)14(10-7-8-23-15(10)16)19-24(21,22)20(3)9-11-12(17)5-4-6-13(11)18/h4-6,10,14-15,19H,7-9H2,1-3H3/t10-,14+,15-/m0/s1
InChIKeyGFQIIPWDTGTLMN-VQISRLSMSA-N
MW376.88 g/mol
LogP2.56
Rot. Bonds5

About (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane

(1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane (PubChem CID 99697810) has the molecular formula C16H22ClFN2O3S and a molecular weight of 376.88 g/mol. Its IUPAC name is (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane
PubChem CID99697810
Molecular FormulaC16H22ClFN2O3S
Molecular Weight376.88 g/mol
Exact Mass376.10
IUPAC Name(1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane
SMILESCN(Cc1c(F)cccc1Cl)S(=O)(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C16H22ClFN2O3S/c1-16(2)14(10-7-8-23-15(10)16)19-24(21,22)20(3)9-11-12(17)5-4-6-13(11)18/h4-6,10,14-15,19H,7-9H2,1-3H3/t10-,14+,15-/m0/s1
InChIKeyGFQIIPWDTGTLMN-VQISRLSMSA-N
XLogP2.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane with MolForge

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Related Compounds

2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 112820169
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylethanesulfonamide
CID 107650651
(1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 124742939
N-(2,6-dichloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 83076218
4-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61127332
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide
CID 79580202
4-[(2-chloro-6-fluorophenyl)methyl-methylamino]cyclohexan-1-one
CID 79119937
(2S,3R)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-methyloxolane-3-sulfonamide
CID 99857529
N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863699
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2,6-difluorobenzenesulfonamide
CID 38254380
N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 112845360
2-[(2-chloro-6-fluorophenyl)methyl]oxirane
CID 87314733

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane (CID 99697810) is (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane is CN(Cc1c(F)cccc1Cl)S(=O)(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C.
What is the InChIKey of (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane?
The InChIKey is GFQIIPWDTGTLMN-VQISRLSMSA-N. The full InChI is InChI=1S/C16H22ClFN2O3S/c1-16(2)14(10-7-8-23-15(10)16)19-24(21,22)20(3)9-11-12(17)5-4-6-13(11)18/h4-6,10,14-15,19H,7-9H2,1-3H3/t10-,14+,15-/m0/s1.
What are the key properties of (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane?
(1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane has a molecular weight of 376.88 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-[[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]amino]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane is sourced from PubChem (CID 99697810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).