methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate

C16H21ClN2O6S — CID 1009836

IUPACmethyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1N1CCOCC1
InChIInChI=1S/C16H21ClN2O6S/c1-23-16(20)12-10-15(26(21,22)19-4-8-25-9-5-19)13(17)11-14(12)18-2-6-24-7-3-18/h10-11H,2-9H2,1H3
InChIKeyGNZRMQVCSNLUBM-UHFFFAOYSA-N
MW404.87 g/mol
LogP0.98
Rot. Bonds4

About methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate

methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 1009836) has the molecular formula C16H21ClN2O6S and a molecular weight of 404.87 g/mol. Its IUPAC name is methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID1009836
Molecular FormulaC16H21ClN2O6S
Molecular Weight404.87 g/mol
Exact Mass404.08
IUPAC Namemethyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1N1CCOCC1
InChIInChI=1S/C16H21ClN2O6S/c1-23-16(20)12-10-15(26(21,22)19-4-8-25-9-5-19)13(17)11-14(12)18-2-6-24-7-3-18/h10-11H,2-9H2,1H3
InChIKeyGNZRMQVCSNLUBM-UHFFFAOYSA-N
XLogP0.98
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate (CID 1009836) is methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1N1CCOCC1.
What is the InChIKey of methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is GNZRMQVCSNLUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O6S/c1-23-16(20)12-10-15(26(21,22)19-4-8-25-9-5-19)13(17)11-14(12)18-2-6-24-7-3-18/h10-11H,2-9H2,1H3.
What are the key properties of methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate?
methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 404.87 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-morpholin-4-yl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1009836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).