[(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate

C17H15FN2O5S — CID 31093144

IUPAC[(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cc(C(=O)O[C@H](C)C#N)ccc1F
InChIInChI=1S/C17H15FN2O5S/c1-11(10-19)25-17(21)12-7-8-13(18)16(9-12)26(22,23)20-14-5-3-4-6-15(14)24-2/h3-9,11,20H,1-2H3/t11-/m1/s1
InChIKeyPWDWWXSMPSUIKG-LLVKDONJSA-N
MW378.38 g/mol
LogP2.70
Rot. Bonds6

About [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate

[(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 31093144) has the molecular formula C17H15FN2O5S and a molecular weight of 378.38 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate
PubChem CID31093144
Molecular FormulaC17H15FN2O5S
Molecular Weight378.38 g/mol
Exact Mass378.07
IUPAC Name[(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cc(C(=O)O[C@H](C)C#N)ccc1F
InChIInChI=1S/C17H15FN2O5S/c1-11(10-19)25-17(21)12-7-8-13(18)16(9-12)26(22,23)20-14-5-3-4-6-15(14)24-2/h3-9,11,20H,1-2H3/t11-/m1/s1
InChIKeyPWDWWXSMPSUIKG-LLVKDONJSA-N
XLogP2.70
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 31093140
[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974456
5-amino-2-fluoro-N-(2-methoxyphenyl)benzenesulfonamide
CID 43255479
propan-2-yl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 35468470
N-cyclopentyl-4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 9164199
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 9414636
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
methyl 4-methoxy-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3481209
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 2436859
N-(2-cyano-6-methoxyphenyl)-2-fluorobenzenesulfonamide
CID 107467349
2,5-difluoro-N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 29099021

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate (CID 31093144) is [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate is COc1ccccc1NS(=O)(=O)c1cc(C(=O)O[C@H](C)C#N)ccc1F.
What is the InChIKey of [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is PWDWWXSMPSUIKG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15FN2O5S/c1-11(10-19)25-17(21)12-7-8-13(18)16(9-12)26(22,23)20-14-5-3-4-6-15(14)24-2/h3-9,11,20H,1-2H3/t11-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate?
[(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 378.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 31093144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).