4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride

C24H20Cl2FNO4S — CID 129242221

IUPAC4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C24H20Cl2FNO4S/c25-20-12-21(27)23(33(26,29)30)11-15(20)14-31-24(8-9-24)19-13-28-10-7-17(19)18-3-1-2-4-22(18)32-16-5-6-16/h1-4,7,10-13,16H,5-6,8-9,14H2
InChIKeyAQZUTZHRDMHXKP-UHFFFAOYSA-N
MW508.40 g/mol
LogP6.22
Rot. Bonds8

About 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride

4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride (PubChem CID 129242221) has the molecular formula C24H20Cl2FNO4S and a molecular weight of 508.40 g/mol. Its IUPAC name is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride
PubChem CID129242221
Molecular FormulaC24H20Cl2FNO4S
Molecular Weight508.40 g/mol
Exact Mass507.05
IUPAC Name4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C24H20Cl2FNO4S/c25-20-12-21(27)23(33(26,29)30)11-15(20)14-31-24(8-9-24)19-13-28-10-7-17(19)18-3-1-2-4-22(18)32-16-5-6-16/h1-4,7,10-13,16H,5-6,8-9,14H2
InChIKeyAQZUTZHRDMHXKP-UHFFFAOYSA-N
XLogP6.22
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride (CID 129242221) is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride is O=S(=O)(Cl)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride?
The InChIKey is AQZUTZHRDMHXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FNO4S/c25-20-12-21(27)23(33(26,29)30)11-15(20)14-31-24(8-9-24)19-13-28-10-7-17(19)18-3-1-2-4-22(18)32-16-5-6-16/h1-4,7,10-13,16H,5-6,8-9,14H2.
What are the key properties of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride?
4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride has a molecular weight of 508.40 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 129242221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).