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

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

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Related Compounds

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methyl 3-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
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methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
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4-amino-2-chloro-N-[1-(furan-2-yl)ethyl]benzenesulfonamide
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methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
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4-fluoro-N-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-methoxybenzamide
CID 97328495
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362
methyl 3-chloro-4-[(3-methylphenyl)sulfamoyl]benzoate
CID 60621327
methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate
CID 120716497
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
CID 119982722
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534

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).