4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C9H10F3N3O4S — CID 62148898

IUPAC4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4S/c1-13-7-3-2-6(4-8(7)15(16)17)20(18,19)14-5-9(10,11)12/h2-4,13-14H,5H2,1H3
InChIKeyWTPHJXGXVGIULV-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.48
Rot. Bonds5

About 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 62148898) has the molecular formula C9H10F3N3O4S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID62148898
Molecular FormulaC9H10F3N3O4S
Molecular Weight313.26 g/mol
Exact Mass313.03
IUPAC Name4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4S/c1-13-7-3-2-6(4-8(7)15(16)17)20(18,19)14-5-9(10,11)12/h2-4,13-14H,5H2,1H3
InChIKeyWTPHJXGXVGIULV-UHFFFAOYSA-N
XLogP1.48
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 51.48
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-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101695
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 4847619
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101060
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 62148898) is 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CNc1ccc(S(=O)(=O)NCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is WTPHJXGXVGIULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4S/c1-13-7-3-2-6(4-8(7)15(16)17)20(18,19)14-5-9(10,11)12/h2-4,13-14H,5H2,1H3.
What are the key properties of 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 313.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 62148898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).