ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate

C15H18ClF2NO5S — CID 172613288

IUPACethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate
SMILESCCOC(=O)C1(Cc2cc(Cl)c(F)cc2F)CC(NS(C)(=O)=O)CO1
InChIInChI=1S/C15H18ClF2NO5S/c1-3-23-14(20)15(7-10(8-24-15)19-25(2,21)22)6-9-4-11(16)13(18)5-12(9)17/h4-5,10,19H,3,6-8H2,1-2H3
InChIKeyDCNWQUYIBBQDRF-UHFFFAOYSA-N
MW397.83 g/mol
LogP1.80
Rot. Bonds6

About ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate

ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate (PubChem CID 172613288) has the molecular formula C15H18ClF2NO5S and a molecular weight of 397.83 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate
PubChem CID172613288
Molecular FormulaC15H18ClF2NO5S
Molecular Weight397.83 g/mol
Exact Mass397.06
IUPAC Nameethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate
SMILESCCOC(=O)C1(Cc2cc(Cl)c(F)cc2F)CC(NS(C)(=O)=O)CO1
InChIInChI=1S/C15H18ClF2NO5S/c1-3-23-14(20)15(7-10(8-24-15)19-25(2,21)22)6-9-4-11(16)13(18)5-12(9)17/h4-5,10,19H,3,6-8H2,1-2H3
InChIKeyDCNWQUYIBBQDRF-UHFFFAOYSA-N
XLogP1.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate (CID 172613288) is ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate is CCOC(=O)C1(Cc2cc(Cl)c(F)cc2F)CC(NS(C)(=O)=O)CO1.
What is the InChIKey of ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate?
The InChIKey is DCNWQUYIBBQDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2NO5S/c1-3-23-14(20)15(7-10(8-24-15)19-25(2,21)22)6-9-4-11(16)13(18)5-12(9)17/h4-5,10,19H,3,6-8H2,1-2H3.
What are the key properties of ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate?
ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate has a molecular weight of 397.83 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2,4-difluorophenyl)methyl]-4-(methanesulfonamido)oxolane-2-carboxylate is sourced from PubChem (CID 172613288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).