[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C18H17ClFN3O6S — CID 3909369

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H17ClFN3O6S/c19-12-1-4-16(21-10-12)22-17(24)11-29-18(25)14-9-13(2-3-15(14)20)30(26,27)23-5-7-28-8-6-23/h1-4,9-10H,5-8,11H2,(H,21,22,24)
InChIKeyCDLYSFRKDRDRBT-UHFFFAOYSA-N
MW457.87 g/mol
LogP1.69
Rot. Bonds6

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3909369) has the molecular formula C18H17ClFN3O6S and a molecular weight of 457.87 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3909369
Molecular FormulaC18H17ClFN3O6S
Molecular Weight457.87 g/mol
Exact Mass457.05
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H17ClFN3O6S/c19-12-1-4-16(21-10-12)22-17(24)11-29-18(25)14-9-13(2-3-15(14)20)30(26,27)23-5-7-28-8-6-23/h1-4,9-10H,5-8,11H2,(H,21,22,24)
InChIKeyCDLYSFRKDRDRBT-UHFFFAOYSA-N
XLogP1.69
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
N-(5-Chloro-pyridin-2-yl)-3-(piperidine-1-sulfonyl)-benzamide
CID 1124159
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2636191
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2520095
2-(Pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2093658
3-[4-(4-Morpholinylsulfonyl)phenyl]propanoic acid [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] ester
CID 2096878
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2360242
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2389690
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2488237
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] benzoate
CID 2493718
[1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 3943425
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 4060527

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 3909369) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is CDLYSFRKDRDRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O6S/c19-12-1-4-16(21-10-12)22-17(24)11-29-18(25)14-9-13(2-3-15(14)20)30(26,27)23-5-7-28-8-6-23/h1-4,9-10H,5-8,11H2,(H,21,22,24).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 457.87 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3909369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).