N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide

C12H16F3NO4S — CID 97019594

IUPACN-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide
SMILESC[C@@H](O)CCN(C)S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c1-9(17)7-8-16(2)21(18,19)11-6-4-3-5-10(11)20-12(13,14)15/h3-6,9,17H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyQBHATKSKFXGVNI-SECBINFHSA-N
MW327.32 g/mol
LogP1.98
Rot. Bonds6

About N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide

N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 97019594) has the molecular formula C12H16F3NO4S and a molecular weight of 327.32 g/mol. Its IUPAC name is N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID97019594
Molecular FormulaC12H16F3NO4S
Molecular Weight327.32 g/mol
Exact Mass327.08
IUPAC NameN-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide
SMILESC[C@@H](O)CCN(C)S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c1-9(17)7-8-16(2)21(18,19)11-6-4-3-5-10(11)20-12(13,14)15/h3-6,9,17H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyQBHATKSKFXGVNI-SECBINFHSA-N
XLogP1.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-(2-pyridin-2-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 52552426
N-methyl-2-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 31075623
N,N-bis(2-methoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 55512150
4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol
CID 115658301
N-(azetidin-3-yl)-N-methyl-2-(trifluoromethoxy)benzenesulfonamide
CID 66187577
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
CID 111488549
N-(3-amino-4-methylpentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 119992166
3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
CID 86761982
3-amino-5-chloro-2-fluoro-N-(3-hydroxybutyl)-N-methylbenzenesulfonamide
CID 103052137
N-(2-aminopropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 63731279
N-[(2S)-1-aminopropan-2-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 98539299

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide (CID 97019594) is N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide is C[C@@H](O)CCN(C)S(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QBHATKSKFXGVNI-SECBINFHSA-N. The full InChI is InChI=1S/C12H16F3NO4S/c1-9(17)7-8-16(2)21(18,19)11-6-4-3-5-10(11)20-12(13,14)15/h3-6,9,17H,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide?
N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 327.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-hydroxybutyl]-N-methyl-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 97019594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).