(4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol

C15H22ClFN2O3S — CID 95717052

IUPAC(4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCN(C)C[C@]1(O)CCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H22ClFN2O3S/c1-18(2)11-15(20)6-3-8-19(9-7-15)23(21,22)14-5-4-12(17)10-13(14)16/h4-5,10,20H,3,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeySIDXPZYNIJMCHI-HNNXBMFYSA-N
MW364.87 g/mol
LogP1.95
Rot. Bonds4

About (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol

(4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol (PubChem CID 95717052) has the molecular formula C15H22ClFN2O3S and a molecular weight of 364.87 g/mol. Its IUPAC name is (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol
PubChem CID95717052
Molecular FormulaC15H22ClFN2O3S
Molecular Weight364.87 g/mol
Exact Mass364.10
IUPAC Name(4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCN(C)C[C@]1(O)CCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H22ClFN2O3S/c1-18(2)11-15(20)6-3-8-19(9-7-15)23(21,22)14-5-4-12(17)10-13(14)16/h4-5,10,20H,3,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeySIDXPZYNIJMCHI-HNNXBMFYSA-N
XLogP1.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol?
The IUPAC name of (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol (CID 95717052) is (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol.
What is the SMILES notation for (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol?
The canonical SMILES for (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol is CN(C)C[C@]1(O)CCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol?
The InChIKey is SIDXPZYNIJMCHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22ClFN2O3S/c1-18(2)11-15(20)6-3-8-19(9-7-15)23(21,22)14-5-4-12(17)10-13(14)16/h4-5,10,20H,3,6-9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol?
(4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol has a molecular weight of 364.87 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol is sourced from PubChem (CID 95717052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).