N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide

C12H16F3NO4S — CID 115755279

IUPACN-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO4S/c1-2-9(6-7-17)16-21(18,19)11-5-3-4-10(8-11)20-12(13,14)15/h3-5,8-9,16-17H,2,6-7H2,1H3
InChIKeyIJHSJSOJYRIIGY-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.02
Rot. Bonds7

About N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide

N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 115755279) has the molecular formula C12H16F3NO4S and a molecular weight of 327.32 g/mol. Its IUPAC name is N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID115755279
Molecular FormulaC12H16F3NO4S
Molecular Weight327.32 g/mol
Exact Mass327.08
IUPAC NameN-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO4S/c1-2-9(6-7-17)16-21(18,19)11-5-3-4-10(8-11)20-12(13,14)15/h3-5,8-9,16-17H,2,6-7H2,1H3
InChIKeyIJHSJSOJYRIIGY-UHFFFAOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 60726679
N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 62659680
N-[2-(ethylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119973870
3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)benzenesulfonamide
CID 103887495
2-methyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 61263224
3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765548
N-(1-hydroxypentan-3-yl)-4-(2-methylpropoxy)benzenesulfonamide
CID 115755254
4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 115755137
4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 121302009
N-[3-(methylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119965033
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide (CID 115755279) is N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide is CCC(CCO)NS(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IJHSJSOJYRIIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4S/c1-2-9(6-7-17)16-21(18,19)11-5-3-4-10(8-11)20-12(13,14)15/h3-5,8-9,16-17H,2,6-7H2,1H3.
What are the key properties of N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide?
N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 327.32 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 115755279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).