methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate

C16H19ClFNO5S — CID 166282378

IUPACmethyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(Cl)c(F)cc1S(=O)(=O)N[C@H]1[C@@H]2CCC[C@@H]2[C@@H]1CO
InChIInChI=1S/C16H19ClFNO5S/c1-24-16(21)10-5-12(17)13(18)6-14(10)25(22,23)19-15-9-4-2-3-8(9)11(15)7-20/h5-6,8-9,11,15,19-20H,2-4,7H2,1H3/t8-,9+,11-,15-/m0/s1
InChIKeyULQRSAOJFSCUIG-NVZXWFNYSA-N
MW391.85 g/mol
LogP1.95
Rot. Bonds5

About methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate

methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate (PubChem CID 166282378) has the molecular formula C16H19ClFNO5S and a molecular weight of 391.85 g/mol. Its IUPAC name is methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate
PubChem CID166282378
Molecular FormulaC16H19ClFNO5S
Molecular Weight391.85 g/mol
Exact Mass391.07
IUPAC Namemethyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(Cl)c(F)cc1S(=O)(=O)N[C@H]1[C@@H]2CCC[C@@H]2[C@@H]1CO
InChIInChI=1S/C16H19ClFNO5S/c1-24-16(21)10-5-12(17)13(18)6-14(10)25(22,23)19-15-9-4-2-3-8(9)11(15)7-20/h5-6,8-9,11,15,19-20H,2-4,7H2,1H3/t8-,9+,11-,15-/m0/s1
InChIKeyULQRSAOJFSCUIG-NVZXWFNYSA-N
XLogP1.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate
CID 138987747
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
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CID 119960838
methyl 2-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]benzoate
CID 103836080
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063
methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
CID 103833498
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
4-chloro-N-cyclopropyl-2-fluoro-5-propanoylbenzenesulfonamide
CID 70931223
methyl 4-fluoro-2-[(2-methylcyclopropyl)sulfamoyl]benzoate
CID 102919514
methyl 5-chlorosulfonyl-4-cyclopropyl-2-fluorobenzoate
CID 167444882
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
methyl 4-chloro-2-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
CID 120722836

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate?
The IUPAC name of methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate (CID 166282378) is methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate is COC(=O)c1cc(Cl)c(F)cc1S(=O)(=O)N[C@H]1[C@@H]2CCC[C@@H]2[C@@H]1CO.
What is the InChIKey of methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate?
The InChIKey is ULQRSAOJFSCUIG-NVZXWFNYSA-N. The full InChI is InChI=1S/C16H19ClFNO5S/c1-24-16(21)10-5-12(17)13(18)6-14(10)25(22,23)19-15-9-4-2-3-8(9)11(15)7-20/h5-6,8-9,11,15,19-20H,2-4,7H2,1H3/t8-,9+,11-,15-/m0/s1.
What are the key properties of methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate?
methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate has a molecular weight of 391.85 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-fluoro-2-[[(1S,5R,6S,7S)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]sulfamoyl]benzoate is sourced from PubChem (CID 166282378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).