ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate

C15H23ClN2O5S — CID 155401829

IUPACethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate
SMILESCCOC(=O)COC[C@H](CC)Nc1cc(CS(C)(=O)=O)cc(Cl)n1
InChIInChI=1S/C15H23ClN2O5S/c1-4-12(8-22-9-15(19)23-5-2)17-14-7-11(6-13(16)18-14)10-24(3,20)21/h6-7,12H,4-5,8-10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyDZYZNSYVHCKBGA-LBPRGKRZSA-N
MW378.88 g/mol
LogP2.05
Rot. Bonds10

About ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate

ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate (PubChem CID 155401829) has the molecular formula C15H23ClN2O5S and a molecular weight of 378.88 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate
PubChem CID155401829
Molecular FormulaC15H23ClN2O5S
Molecular Weight378.88 g/mol
Exact Mass378.10
IUPAC Nameethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate
SMILESCCOC(=O)COC[C@H](CC)Nc1cc(CS(C)(=O)=O)cc(Cl)n1
InChIInChI=1S/C15H23ClN2O5S/c1-4-12(8-22-9-15(19)23-5-2)17-14-7-11(6-13(16)18-14)10-24(3,20)21/h6-7,12H,4-5,8-10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyDZYZNSYVHCKBGA-LBPRGKRZSA-N
XLogP2.05
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate?
The IUPAC name of ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate (CID 155401829) is ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate?
The canonical SMILES for ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate is CCOC(=O)COC[C@H](CC)Nc1cc(CS(C)(=O)=O)cc(Cl)n1.
What is the InChIKey of ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate?
The InChIKey is DZYZNSYVHCKBGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23ClN2O5S/c1-4-12(8-22-9-15(19)23-5-2)17-14-7-11(6-13(16)18-14)10-24(3,20)21/h6-7,12H,4-5,8-10H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate?
ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate has a molecular weight of 378.88 g/mol, XLogP of 2.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate is sourced from PubChem (CID 155401829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).