N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide

C10H11F3N2O4S — CID 60640770

IUPACN-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O4S/c1-2-5-20(18,19)14-8-4-3-7(10(11,12)13)6-9(8)15(16)17/h3-4,6,14H,2,5H2,1H3
InChIKeyYMJOUHKCMNNTFC-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.77
Rot. Bonds5

About N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide

N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide (PubChem CID 60640770) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
PubChem CID60640770
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC NameN-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O4S/c1-2-5-20(18,19)14-8-4-3-7(10(11,12)13)6-9(8)15(16)17/h3-4,6,14H,2,5H2,1H3
InChIKeyYMJOUHKCMNNTFC-UHFFFAOYSA-N
XLogP2.77
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.77
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'}

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Related Compounds

N-(4-fluoro-2-nitrophenyl)propane-1-sulfonamide
CID 60640769
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate
CID 86602208
N-(2,4-difluoro-5-nitrophenyl)propane-1-sulfonamide
CID 60731623
N-[2-amino-4-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 16774838
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
N-(4-hydroxy-2-nitrophenyl)decane-1-sulfonamide
CID 15982143

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide (CID 60640770) is N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The InChIKey is YMJOUHKCMNNTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-2-5-20(18,19)14-8-4-3-7(10(11,12)13)6-9(8)15(16)17/h3-4,6,14H,2,5H2,1H3.
What are the key properties of N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide has a molecular weight of 312.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 60640770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).