2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide

C13H13Cl2F2NO4S — CID 166309791

IUPAC2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCC(F)(F)[C@H]2O)c1Cl
InChIInChI=1S/C13H13Cl2F2NO4S/c1-23(21,22)8-3-2-6(14)9(10(8)15)12(20)18-7-4-5-13(16,17)11(7)19/h2-3,7,11,19H,4-5H2,1H3,(H,18,20)/t7-,11+/m1/s1
InChIKeyNWRHJXUUJBNYBE-HQJQHLMTSA-N
MW388.22 g/mol
LogP2.29
Rot. Bonds3

About 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide

2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide (PubChem CID 166309791) has the molecular formula C13H13Cl2F2NO4S and a molecular weight of 388.22 g/mol. Its IUPAC name is 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide
PubChem CID166309791
Molecular FormulaC13H13Cl2F2NO4S
Molecular Weight388.22 g/mol
Exact Mass386.99
IUPAC Name2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCC(F)(F)[C@H]2O)c1Cl
InChIInChI=1S/C13H13Cl2F2NO4S/c1-23(21,22)8-3-2-6(14)9(10(8)15)12(20)18-7-4-5-13(16,17)11(7)19/h2-3,7,11,19H,4-5H2,1H3,(H,18,20)/t7-,11+/m1/s1
InChIKeyNWRHJXUUJBNYBE-HQJQHLMTSA-N
XLogP2.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide?
The IUPAC name of 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide (CID 166309791) is 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCC(F)(F)[C@H]2O)c1Cl.
What is the InChIKey of 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide?
The InChIKey is NWRHJXUUJBNYBE-HQJQHLMTSA-N. The full InChI is InChI=1S/C13H13Cl2F2NO4S/c1-23(21,22)8-3-2-6(14)9(10(8)15)12(20)18-7-4-5-13(16,17)11(7)19/h2-3,7,11,19H,4-5H2,1H3,(H,18,20)/t7-,11+/m1/s1.
What are the key properties of 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide?
2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide has a molecular weight of 388.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(1R,2S)-3,3-difluoro-2-hydroxycyclopentyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 166309791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).