2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine

C28H31ClN2O5S — CID 129241949

IUPAC2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine
SMILESNCCOCCS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C28H31ClN2O5S/c29-26-8-7-22(37(32,33)16-15-34-14-12-30)17-20(26)19-35-28(10-11-28)25-18-31-13-9-23(25)24-3-1-2-4-27(24)36-21-5-6-21/h1-4,7-9,13,17-18,21H,5-6,10-12,14-16,19,30H2
InChIKeyAHYDKUVMEDAKSZ-UHFFFAOYSA-N
MW543.09 g/mol
LogP4.90
Rot. Bonds13

About 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine

2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine (PubChem CID 129241949) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine
PubChem CID129241949
Molecular FormulaC28H31ClN2O5S
Molecular Weight543.09 g/mol
Exact Mass542.16
IUPAC Name2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine
SMILESNCCOCCS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C28H31ClN2O5S/c29-26-8-7-22(37(32,33)16-15-34-14-12-30)17-20(26)19-35-28(10-11-28)25-18-31-13-9-23(25)24-3-1-2-4-27(24)36-21-5-6-21/h1-4,7-9,13,17-18,21H,5-6,10-12,14-16,19,30H2
InChIKeyAHYDKUVMEDAKSZ-UHFFFAOYSA-N
XLogP4.90
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.09
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine?
The IUPAC name of 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine (CID 129241949) is 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine.
What is the SMILES notation for 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine?
The canonical SMILES for 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine is NCCOCCS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine?
The InChIKey is AHYDKUVMEDAKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c29-26-8-7-22(37(32,33)16-15-34-14-12-30)17-20(26)19-35-28(10-11-28)25-18-31-13-9-23(25)24-3-1-2-4-27(24)36-21-5-6-21/h1-4,7-9,13,17-18,21H,5-6,10-12,14-16,19,30H2.
What are the key properties of 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine?
2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine has a molecular weight of 543.09 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine is sourced from PubChem (CID 129241949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).