4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide

C11H13F3N2O5S — CID 125136076

IUPAC4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O5S/c1-2-9(10(17)11(12,13)14)15-22(20,21)8-5-3-7(4-6-8)16(18)19/h3-6,9-10,15,17H,2H2,1H3/t9-,10+/m0/s1
InChIKeyJVOLXBHYOGKGHI-VHSXEESVSA-N
MW342.30 g/mol
LogP1.57
Rot. Bonds6

About 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide

4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide (PubChem CID 125136076) has the molecular formula C11H13F3N2O5S and a molecular weight of 342.30 g/mol. Its IUPAC name is 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide
PubChem CID125136076
Molecular FormulaC11H13F3N2O5S
Molecular Weight342.30 g/mol
Exact Mass342.05
IUPAC Name4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O5S/c1-2-9(10(17)11(12,13)14)15-22(20,21)8-5-3-7(4-6-8)16(18)19/h3-6,9-10,15,17H,2H2,1H3/t9-,10+/m0/s1
InChIKeyJVOLXBHYOGKGHI-VHSXEESVSA-N
XLogP1.57
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide
CID 162538188
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
CID 101137956
(2R)-2-[(4-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800730
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide (CID 125136076) is 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide is CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)C(F)(F)F.
What is the InChIKey of 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide?
The InChIKey is JVOLXBHYOGKGHI-VHSXEESVSA-N. The full InChI is InChI=1S/C11H13F3N2O5S/c1-2-9(10(17)11(12,13)14)15-22(20,21)8-5-3-7(4-6-8)16(18)19/h3-6,9-10,15,17H,2H2,1H3/t9-,10+/m0/s1.
What are the key properties of 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide?
4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide has a molecular weight of 342.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 125136076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).