N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide

C25H23F3N2O3S — CID 25160420

IUPACN-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2cccc3cc4ccccc4nc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C25H23F3N2O3S/c1-15-11-16(2)24(17(3)12-15)34(31,32)30-22(25(26,27)28)14-33-21-10-6-8-19-13-18-7-4-5-9-20(18)29-23(19)21/h4-13,22,30H,14H2,1-3H3
InChIKeyBCVGWKORIZFJDN-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.60
Rot. Bonds6

About N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide

N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25160420) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide
PubChem CID25160420
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC NameN-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2cccc3cc4ccccc4nc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C25H23F3N2O3S/c1-15-11-16(2)24(17(3)12-15)34(31,32)30-22(25(26,27)28)14-33-21-10-6-8-19-13-18-7-4-5-9-20(18)29-23(19)21/h4-13,22,30H,14H2,1-3H3
InChIKeyBCVGWKORIZFJDN-UHFFFAOYSA-N
XLogP5.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide (CID 25160420) is N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(COc2cccc3cc4ccccc4nc23)C(F)(F)F)c(C)c1.
What is the InChIKey of N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is BCVGWKORIZFJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-15-11-16(2)24(17(3)12-15)34(31,32)30-22(25(26,27)28)14-33-21-10-6-8-19-13-18-7-4-5-9-20(18)29-23(19)21/h4-13,22,30H,14H2,1-3H3.
What are the key properties of N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide?
N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 488.53 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25160420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).