2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

C10H11F3N2O5S — CID 103834036

IUPAC2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O5S/c1-6-2-3-7(15(17)18)4-8(6)21(19,20)14-5-9(16)10(11,12)13/h2-4,9,14,16H,5H2,1H3
InChIKeyJKCJIFNLEVRDSS-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.10
Rot. Bonds5

About 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (PubChem CID 103834036) has the molecular formula C10H11F3N2O5S and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
PubChem CID103834036
Molecular FormulaC10H11F3N2O5S
Molecular Weight328.27 g/mol
Exact Mass328.03
IUPAC Name2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O5S/c1-6-2-3-7(15(17)18)4-8(6)21(19,20)14-5-9(16)10(11,12)13/h2-4,9,14,16H,5H2,1H3
InChIKeyJKCJIFNLEVRDSS-UHFFFAOYSA-N
XLogP1.10
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.10
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

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90534850
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (CID 103834036) is 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The InChIKey is JKCJIFNLEVRDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O5S/c1-6-2-3-7(15(17)18)4-8(6)21(19,20)14-5-9(16)10(11,12)13/h2-4,9,14,16H,5H2,1H3.
What are the key properties of 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide has a molecular weight of 328.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 103834036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).