methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate

C23H26FN3O6S — CID 55516935

IUPACmethyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1
InChIInChI=1S/C23H26FN3O6S/c1-32-23(29)16-4-7-21(26-8-2-3-9-26)20(14-16)25-22(28)18-15-17(5-6-19(18)24)34(30,31)27-10-12-33-13-11-27/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,28)
InChIKeyXUUUHZKIILMYMT-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.49
Rot. Bonds6

About methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 55516935) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID55516935
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Namemethyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1
InChIInChI=1S/C23H26FN3O6S/c1-32-23(29)16-4-7-21(26-8-2-3-9-26)20(14-16)25-22(28)18-15-17(5-6-19(18)24)34(30,31)27-10-12-33-13-11-27/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,28)
InChIKeyXUUUHZKIILMYMT-UHFFFAOYSA-N
XLogP2.49
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-difluoro-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)benzamide
CID 55375411
2,4-difluoro-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)benzamide
CID 3951129
N-(2,5-difluorophenyl)-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
CID 31509173
methyl 3-[(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 26240399
methyl 4-methyl-3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26198226
methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 55516644
methyl 3-[(2-chloro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26198212
3-methoxy-4-methyl-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)benzamide
CID 55411892
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3686444
N-(2-fluoro-5-nitrophenyl)-5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzamide
CID 55363320
2,4,5-trimethoxy-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 4857247
N-(3-chloro-2-fluorophenyl)-5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzamide
CID 43000218

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate (CID 55516935) is methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1.
What is the InChIKey of methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is XUUUHZKIILMYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-32-23(29)16-4-7-21(26-8-2-3-9-26)20(14-16)25-22(28)18-15-17(5-6-19(18)24)34(30,31)27-10-12-33-13-11-27/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,28).
What are the key properties of methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 491.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55516935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).