4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide

C25H25ClN2O4S — CID 129241618

IUPAC4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C25H25ClN2O4S/c1-27-33(29,30)19-8-9-23(26)17(14-19)16-31-25(11-12-25)22-15-28-13-10-20(22)21-4-2-3-5-24(21)32-18-6-7-18/h2-5,8-10,13-15,18,27H,6-7,11-12,16H2,1H3
InChIKeyCRDWHWODBGMYET-UHFFFAOYSA-N
MW485.01 g/mol
LogP5.06
Rot. Bonds9

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

4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide (PubChem CID 129241618) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide
PubChem CID129241618
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C25H25ClN2O4S/c1-27-33(29,30)19-8-9-23(26)17(14-19)16-31-25(11-12-25)22-15-28-13-10-20(22)21-4-2-3-5-24(21)32-18-6-7-18/h2-5,8-10,13-15,18,27H,6-7,11-12,16H2,1H3
InChIKeyCRDWHWODBGMYET-UHFFFAOYSA-N
XLogP5.06
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 55.06
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-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide (CID 129241618) is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)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-methylbenzenesulfonamide?
The InChIKey is CRDWHWODBGMYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-27-33(29,30)19-8-9-23(26)17(14-19)16-31-25(11-12-25)22-15-28-13-10-20(22)21-4-2-3-5-24(21)32-18-6-7-18/h2-5,8-10,13-15,18,27H,6-7,11-12,16H2,1H3.
What are the key properties of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide?
4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methylbenzenesulfonamide has a molecular weight of 485.01 g/mol, XLogP of 5.06, 9 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-methylbenzenesulfonamide is sourced from PubChem (CID 129241618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).