methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate

C16H18ClNO6S — CID 97258147

IUPACmethyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C[C@H](O)c2ccco2)c(Cl)c1
InChIInChI=1S/C16H18ClNO6S/c1-10(8-13(19)14-4-3-7-24-14)18-25(21,22)15-6-5-11(9-12(15)17)16(20)23-2/h3-7,9-10,13,18-19H,8H2,1-2H3/t10-,13-/m0/s1
InChIKeyYKJRZNPSVYBDDK-GWCFXTLKSA-N
MW387.84 g/mol
LogP2.51
Rot. Bonds7

About methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate

methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate (PubChem CID 97258147) has the molecular formula C16H18ClNO6S and a molecular weight of 387.84 g/mol. Its IUPAC name is methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate
PubChem CID97258147
Molecular FormulaC16H18ClNO6S
Molecular Weight387.84 g/mol
Exact Mass387.05
IUPAC Namemethyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C[C@H](O)c2ccco2)c(Cl)c1
InChIInChI=1S/C16H18ClNO6S/c1-10(8-13(19)14-4-3-7-24-14)18-25(21,22)15-6-5-11(9-12(15)17)16(20)23-2/h3-7,9-10,13,18-19H,8H2,1-2H3/t10-,13-/m0/s1
InChIKeyYKJRZNPSVYBDDK-GWCFXTLKSA-N
XLogP2.51
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate (CID 97258147) is methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C[C@H](O)c2ccco2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate?
The InChIKey is YKJRZNPSVYBDDK-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H18ClNO6S/c1-10(8-13(19)14-4-3-7-24-14)18-25(21,22)15-6-5-11(9-12(15)17)16(20)23-2/h3-7,9-10,13,18-19H,8H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate?
methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate has a molecular weight of 387.84 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 97258147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).