N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide

C12H15F2NO4S — CID 103836741

IUPACN-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C12H15F2NO4S/c1-2-10(16)8-4-3-5-9(6-8)20(18,19)15-7-11(17)12(13)14/h3-6,11-12,15,17H,2,7H2,1H3
InChIKeyRMDPOGSIDUMVTP-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.18
Rot. Bonds7

About N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide

N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide (PubChem CID 103836741) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
PubChem CID103836741
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C12H15F2NO4S/c1-2-10(16)8-4-3-5-9(6-8)20(18,19)15-7-11(17)12(13)14/h3-6,11-12,15,17H,2,7H2,1H3
InChIKeyRMDPOGSIDUMVTP-UHFFFAOYSA-N
XLogP1.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103833970
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365
N-[2-(methylsulfamoyl)ethyl]-3-propanoylbenzenesulfonamide
CID 102675948
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
CID 120660695
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
CID 103526960
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide (CID 103836741) is N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCC(O)C(F)F)c1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide?
The InChIKey is RMDPOGSIDUMVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-2-10(16)8-4-3-5-9(6-8)20(18,19)15-7-11(17)12(13)14/h3-6,11-12,15,17H,2,7H2,1H3.
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide?
N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide has a molecular weight of 307.32 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 103836741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).