methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate

C11H14ClNO6S — CID 100752220

IUPACmethyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)S(=O)(=O)NC(=O)c1ccoc1Cl
InChIInChI=1S/C11H14ClNO6S/c1-6(11(15)18-3)7(2)20(16,17)13-10(14)8-4-5-19-9(8)12/h4-7H,1-3H3,(H,13,14)/t6-,7+/m1/s1
InChIKeyBOLDGOANGCOWSL-RQJHMYQMSA-N
MW323.75 g/mol
LogP1.19
Rot. Bonds5

About methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate

methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate (PubChem CID 100752220) has the molecular formula C11H14ClNO6S and a molecular weight of 323.75 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate
PubChem CID100752220
Molecular FormulaC11H14ClNO6S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Namemethyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)S(=O)(=O)NC(=O)c1ccoc1Cl
InChIInChI=1S/C11H14ClNO6S/c1-6(11(15)18-3)7(2)20(16,17)13-10(14)8-4-5-19-9(8)12/h4-7H,1-3H3,(H,13,14)/t6-,7+/m1/s1
InChIKeyBOLDGOANGCOWSL-RQJHMYQMSA-N
XLogP1.19
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3R)-2-methyl-3-[(3-methylfuran-2-carbonyl)sulfamoyl]butanoate
CID 129359128
methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate
CID 124849645
methyl 2-[(2-chlorofuran-3-carbonyl)amino]-3-methylpentanoate
CID 106686124
2-chloro-N-(2-methylpropoxy)furan-3-carboxamide
CID 106688367
2-chloro-N-[(2S)-1-hydroxypropan-2-yl]furan-3-carboxamide
CID 106688386
N-(2-aminopropyl)-2-chlorofuran-3-carboxamide
CID 106688502
methyl (2R,3R)-2-methyl-3-[[(2R)-2-phenylpropanoyl]sulfamoyl]butanoate
CID 100752212
2-[(2-chlorofuran-3-carbonyl)amino]-3-methylbutanoic acid
CID 106683293
2-chloro-N-(3-methyl-2-oxobutyl)furan-3-carboxamide
CID 106685015
N-(2-bromopropyl)-2-chlorofuran-3-carboxamide
CID 106690037
N-(1-amino-2,3-dimethylbutan-2-yl)-2-chlorofuran-3-carboxamide
CID 106688596
(2S)-2-[(2-chlorofuran-3-carbonyl)amino]-3-methylpentanoic acid
CID 106683406

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate?
The IUPAC name of methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate (CID 100752220) is methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate.
What is the SMILES notation for methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate?
The canonical SMILES for methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate is COC(=O)[C@H](C)[C@H](C)S(=O)(=O)NC(=O)c1ccoc1Cl.
What is the InChIKey of methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate?
The InChIKey is BOLDGOANGCOWSL-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H14ClNO6S/c1-6(11(15)18-3)7(2)20(16,17)13-10(14)8-4-5-19-9(8)12/h4-7H,1-3H3,(H,13,14)/t6-,7+/m1/s1.
What are the key properties of methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate?
methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate has a molecular weight of 323.75 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(2-chlorofuran-3-carbonyl)sulfamoyl]-2-methylbutanoate is sourced from PubChem (CID 100752220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).