2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

C10H11F3N2O5S — CID 82715012

IUPAC2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NOCC(F)(F)F)c1C
InChIInChI=1S/C10H11F3N2O5S/c1-6-3-8(15(16)17)4-9(7(6)2)21(18,19)14-20-5-10(11,12)13/h3-4,14H,5H2,1-2H3
InChIKeyVYYJUOJWALZXTJ-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.98
Rot. Bonds5

About 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 82715012) has the molecular formula C10H11F3N2O5S and a molecular weight of 328.27 g/mol. Its IUPAC name is 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID82715012
Molecular FormulaC10H11F3N2O5S
Molecular Weight328.27 g/mol
Exact Mass328.03
IUPAC Name2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NOCC(F)(F)F)c1C
InChIInChI=1S/C10H11F3N2O5S/c1-6-3-8(15(16)17)4-9(7(6)2)21(18,19)14-20-5-10(11,12)13/h3-4,14H,5H2,1-2H3
InChIKeyVYYJUOJWALZXTJ-UHFFFAOYSA-N
XLogP1.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
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-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 107856720
3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 113369538
N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 83231807
5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82714803
N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 45351483
4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715590
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 82715012) is 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NOCC(F)(F)F)c1C.
What is the InChIKey of 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is VYYJUOJWALZXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O5S/c1-6-3-8(15(16)17)4-9(7(6)2)21(18,19)14-20-5-10(11,12)13/h3-4,14H,5H2,1-2H3.
What are the key properties of 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 328.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 82715012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).