2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide

C10H12ClF2NO5S2 — CID 103836927

IUPAC2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C10H12ClF2NO5S2/c1-20(16,17)6-2-3-7(11)9(4-6)21(18,19)14-5-8(15)10(12)13/h2-4,8,10,14-15H,5H2,1H3
InChIKeyJXIXJIOPULOIGG-UHFFFAOYSA-N
MW363.79 g/mol
LogP0.65
Rot. Bonds6

About 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide

2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide (PubChem CID 103836927) has the molecular formula C10H12ClF2NO5S2 and a molecular weight of 363.79 g/mol. Its IUPAC name is 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide
PubChem CID103836927
Molecular FormulaC10H12ClF2NO5S2
Molecular Weight363.79 g/mol
Exact Mass362.98
IUPAC Name2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C10H12ClF2NO5S2/c1-20(16,17)6-2-3-7(11)9(4-6)21(18,19)14-5-8(15)10(12)13/h2-4,8,10,14-15H,5H2,1H3
InChIKeyJXIXJIOPULOIGG-UHFFFAOYSA-N
XLogP0.65
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63730770
2-chloro-N-[2-(methylamino)ethyl]-5-methylsulfonylbenzenesulfonamide
CID 62656822
4-bromo-2-chloro-N-(3,3-difluoro-2-hydroxypropyl)benzenesulfonamide
CID 113318776
2-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-methylsulfonylbenzenesulfonamide
CID 55598328
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63251758
2-chloro-N-(3-ethyl-2-hydroxypentyl)-5-fluorobenzenesulfonamide
CID 103835211
4-chloro-N-(3,3-difluoro-2-hydroxypropyl)-3-methylsulfonylbenzamide
CID 103769758
2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide
CID 82715577
N-(2,3-dihydroxypropyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 66177540
4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-N-methylbenzamide
CID 103836774
N-(3,3-difluoro-2-hydroxypropyl)naphthalene-2-sulfonamide
CID 103836737

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide (CID 103836927) is 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCC(O)C(F)F)c1.
What is the InChIKey of 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide?
The InChIKey is JXIXJIOPULOIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2NO5S2/c1-20(16,17)6-2-3-7(11)9(4-6)21(18,19)14-5-8(15)10(12)13/h2-4,8,10,14-15H,5H2,1H3.
What are the key properties of 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide?
2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide has a molecular weight of 363.79 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 103836927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).