ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate

C18H19ClN4O5S — CID 68914580

IUPACethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C18H19ClN4O5S/c1-2-28-17(24)12-8-15(19)16(20-9-12)23-10-13(11-23)21-18(25)22-29(26,27)14-6-4-3-5-7-14/h3-9,13H,2,10-11H2,1H3,(H2,21,22,25)
InChIKeyUBLUZXPVNMESOL-UHFFFAOYSA-N
MW438.89 g/mol
LogP1.79
Rot. Bonds6

About ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate

ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate (PubChem CID 68914580) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate
PubChem CID68914580
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC Nameethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C18H19ClN4O5S/c1-2-28-17(24)12-8-15(19)16(20-9-12)23-10-13(11-23)21-18(25)22-29(26,27)14-6-4-3-5-7-14/h3-9,13H,2,10-11H2,1H3,(H2,21,22,25)
InChIKeyUBLUZXPVNMESOL-UHFFFAOYSA-N
XLogP1.79
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate (CID 68914580) is ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate is CCOC(=O)c1cnc(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)c(Cl)c1.
What is the InChIKey of ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate?
The InChIKey is UBLUZXPVNMESOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5S/c1-2-28-17(24)12-8-15(19)16(20-9-12)23-10-13(11-23)21-18(25)22-29(26,27)14-6-4-3-5-7-14/h3-9,13H,2,10-11H2,1H3,(H2,21,22,25).
What are the key properties of ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate?
ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate has a molecular weight of 438.89 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(benzenesulfonylcarbamoylamino)azetidin-1-yl]-5-chloropyridine-3-carboxylate is sourced from PubChem (CID 68914580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).