[2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol

C13H17ClFNO3S2 — CID 81451955

IUPAC[2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol
SMILESCC1CN(S(=O)(=O)c2cc(F)c(Cl)c(CO)c2)CC(C)S1
InChIInChI=1S/C13H17ClFNO3S2/c1-8-5-16(6-9(2)20-8)21(18,19)11-3-10(7-17)13(14)12(15)4-11/h3-4,8-9,17H,5-7H2,1-2H3
InChIKeyPNCZKEWOCGBIMI-UHFFFAOYSA-N
MW353.87 g/mol
LogP2.49
Rot. Bonds3

About [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol

[2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol (PubChem CID 81451955) has the molecular formula C13H17ClFNO3S2 and a molecular weight of 353.87 g/mol. Its IUPAC name is [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol.

Molecular Properties

Compound Name[2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol
PubChem CID81451955
Molecular FormulaC13H17ClFNO3S2
Molecular Weight353.87 g/mol
Exact Mass353.03
IUPAC Name[2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol
SMILESCC1CN(S(=O)(=O)c2cc(F)c(Cl)c(CO)c2)CC(C)S1
InChIInChI=1S/C13H17ClFNO3S2/c1-8-5-16(6-9(2)20-8)21(18,19)11-3-10(7-17)13(14)12(15)4-11/h3-4,8-9,17H,5-7H2,1-2H3
InChIKeyPNCZKEWOCGBIMI-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-3-fluoro-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]methanol
CID 81461813
[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol
CID 82880059
4-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylthiomorpholine
CID 103697971
[2-chloro-3-fluoro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 81457801
4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 81452514
4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 81462040
4-chloro-N-(dicyclopropylmethyl)-3-fluoro-5-(hydroxymethyl)benzenesulfonamide
CID 81451546
1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 81457130
[2-chloro-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenyl]methanol
CID 114551610
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541465
N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 81452348

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol?
The IUPAC name of [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol (CID 81451955) is [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol.
What is the SMILES notation for [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol?
The canonical SMILES for [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol is CC1CN(S(=O)(=O)c2cc(F)c(Cl)c(CO)c2)CC(C)S1.
What is the InChIKey of [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol?
The InChIKey is PNCZKEWOCGBIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S2/c1-8-5-16(6-9(2)20-8)21(18,19)11-3-10(7-17)13(14)12(15)4-11/h3-4,8-9,17H,5-7H2,1-2H3.
What are the key properties of [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol?
[2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol has a molecular weight of 353.87 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol is sourced from PubChem (CID 81451955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).