2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide

C18H19F3N2O4S2 — CID 25168357

IUPAC2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2ccc([N+](=O)[O-])cc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H19F3N2O4S2/c1-11-8-12(2)17(13(3)9-11)29(26,27)22-16(18(19,20)21)10-28-15-6-4-14(5-7-15)23(24)25/h4-9,16,22H,10H2,1-3H3
InChIKeyFSGGDBDRKWGYBX-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.52
Rot. Bonds7

About 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide (PubChem CID 25168357) has the molecular formula C18H19F3N2O4S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide
PubChem CID25168357
Molecular FormulaC18H19F3N2O4S2
Molecular Weight448.49 g/mol
Exact Mass448.07
IUPAC Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2ccc([N+](=O)[O-])cc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H19F3N2O4S2/c1-11-8-12(2)17(13(3)9-11)29(26,27)22-16(18(19,20)21)10-28-15-6-4-14(5-7-15)23(24)25/h4-9,16,22H,10H2,1-3H3
InChIKeyFSGGDBDRKWGYBX-UHFFFAOYSA-N
XLogP4.52
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide (CID 25168357) is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(CSc2ccc([N+](=O)[O-])cc2)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide?
The InChIKey is FSGGDBDRKWGYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4S2/c1-11-8-12(2)17(13(3)9-11)29(26,27)22-16(18(19,20)21)10-28-15-6-4-14(5-7-15)23(24)25/h4-9,16,22H,10H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide has a molecular weight of 448.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 25168357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).