4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C26H24ClF3N2O4S — CID 129242545

IUPAC4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C26H24ClF3N2O4S/c27-23-8-7-19(37(33,34)32-16-26(28,29)30)13-17(23)15-35-25(10-11-25)22-14-31-12-9-20(22)21-3-1-2-4-24(21)36-18-5-6-18/h1-4,7-9,12-14,18,32H,5-6,10-11,15-16H2
InChIKeyXEBDQTXYDMLEHY-UHFFFAOYSA-N
MW553.00 g/mol
LogP5.99
Rot. Bonds10

About 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 129242545) has the molecular formula C26H24ClF3N2O4S and a molecular weight of 553.00 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID129242545
Molecular FormulaC26H24ClF3N2O4S
Molecular Weight553.00 g/mol
Exact Mass552.11
IUPAC Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C26H24ClF3N2O4S/c27-23-8-7-19(37(33,34)32-16-26(28,29)30)13-17(23)15-35-25(10-11-25)22-14-31-12-9-20(22)21-3-1-2-4-24(21)36-18-5-6-18/h1-4,7-9,12-14,18,32H,5-6,10-11,15-16H2
InChIKeyXEBDQTXYDMLEHY-UHFFFAOYSA-N
XLogP5.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.00
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 129242545) is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=S(=O)(NCC(F)(F)F)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is XEBDQTXYDMLEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O4S/c27-23-8-7-19(37(33,34)32-16-26(28,29)30)13-17(23)15-35-25(10-11-25)22-14-31-12-9-20(22)21-3-1-2-4-24(21)36-18-5-6-18/h1-4,7-9,12-14,18,32H,5-6,10-11,15-16H2.
What are the key properties of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 553.00 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 129242545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).