N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide

C19H25F3N2O4S2 — CID 122497436

IUPACN-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide
SMILESC[C@@H](COC1CCC(Oc2ccc3nc(C(C)(F)F)sc3c2F)CC1)NS(C)(=O)=O
InChIInChI=1S/C19H25F3N2O4S2/c1-11(24-30(3,25)26)10-27-12-4-6-13(7-5-12)28-15-9-8-14-17(16(15)20)29-18(23-14)19(2,21)22/h8-9,11-13,24H,4-7,10H2,1-3H3/t11-,12?,13?/m0/s1
InChIKeyGQSWVEDQFORDDK-HIFPTAJRSA-N
MW466.55 g/mol
LogP4.19
Rot. Bonds8

About N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide

N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide (PubChem CID 122497436) has the molecular formula C19H25F3N2O4S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide
PubChem CID122497436
Molecular FormulaC19H25F3N2O4S2
Molecular Weight466.55 g/mol
Exact Mass466.12
IUPAC NameN-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide
SMILESC[C@@H](COC1CCC(Oc2ccc3nc(C(C)(F)F)sc3c2F)CC1)NS(C)(=O)=O
InChIInChI=1S/C19H25F3N2O4S2/c1-11(24-30(3,25)26)10-27-12-4-6-13(7-5-12)28-15-9-8-14-17(16(15)20)29-18(23-14)19(2,21)22/h8-9,11-13,24H,4-7,10H2,1-3H3/t11-,12?,13?/m0/s1
InChIKeyGQSWVEDQFORDDK-HIFPTAJRSA-N
XLogP4.19
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(2S)-1-[3-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497981
N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122497728
N-[(2S)-1-[4-[[2-(4,4-difluoropiperidin-1-yl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122497664
(4R)-5-[4-[[7-fluoro-2-(1-hydroxycyclopentyl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxy-4-methylpentan-2-one
CID 147607340
N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
CID 154946839
N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
CID 122497360
[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea
CID 134357666
1-[3-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-N-methylpropan-2-amine
CID 144830524
N-[(2S)-1-[4-[[7-fluoro-2-(oxetan-3-yloxy)-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 122497541
(4R)-5-[3-[(2-cyclobutyloxy-7-fluoro-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
CID 148754618
N-[(2S)-1-cyclohexyloxypropan-2-yl]acetamide;7-fluoro-2-propan-2-yl-1,3-benzothiazol-6-ol
CID 144830472
N-[(2R)-1-phenoxypropan-2-yl]methanesulfonamide
CID 94192811

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide?
The IUPAC name of N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide (CID 122497436) is N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide is C[C@@H](COC1CCC(Oc2ccc3nc(C(C)(F)F)sc3c2F)CC1)NS(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide?
The InChIKey is GQSWVEDQFORDDK-HIFPTAJRSA-N. The full InChI is InChI=1S/C19H25F3N2O4S2/c1-11(24-30(3,25)26)10-27-12-4-6-13(7-5-12)28-15-9-8-14-17(16(15)20)29-18(23-14)19(2,21)22/h8-9,11-13,24H,4-7,10H2,1-3H3/t11-,12?,13?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide?
N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide has a molecular weight of 466.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]cyclohexyl]oxypropan-2-yl]methanesulfonamide is sourced from PubChem (CID 122497436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).