2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

C17H13F3N2O4S — CID 90553887

IUPAC2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O4S/c1-12-8-9-14(22(23)24)11-16(12)27(25,26)21-10-4-6-13-5-2-3-7-15(13)17(18,19)20/h2-3,5,7-9,11,21H,10H2,1H3
InChIKeyFUWGUPAIYBCWKL-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.25
Rot. Bonds4

About 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 90553887) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID90553887
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O4S/c1-12-8-9-14(22(23)24)11-16(12)27(25,26)21-10-4-6-13-5-2-3-7-15(13)17(18,19)20/h2-3,5,7-9,11,21H,10H2,1H3
InChIKeyFUWGUPAIYBCWKL-UHFFFAOYSA-N
XLogP3.25
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 121124008
3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553921
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90575732
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90534850
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 90553887) is 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC#Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is FUWGUPAIYBCWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c1-12-8-9-14(22(23)24)11-16(12)27(25,26)21-10-4-6-13-5-2-3-7-15(13)17(18,19)20/h2-3,5,7-9,11,21H,10H2,1H3.
What are the key properties of 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 398.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90553887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).