methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate

C18H21NO4S — CID 100538266

IUPACmethyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate
SMILESCC[C@H](NS(=O)(=O)c1cccc(C(=O)OC)c1)c1ccccc1C
InChIInChI=1S/C18H21NO4S/c1-4-17(16-11-6-5-8-13(16)2)19-24(21,22)15-10-7-9-14(12-15)18(20)23-3/h5-12,17,19H,4H2,1-3H3/t17-/m0/s1
InChIKeyASBVWKONDNROFZ-KRWDZBQOSA-N
MW347.44 g/mol
LogP3.21
Rot. Bonds6

About methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate

methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate (PubChem CID 100538266) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate
PubChem CID100538266
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate
SMILESCC[C@H](NS(=O)(=O)c1cccc(C(=O)OC)c1)c1ccccc1C
InChIInChI=1S/C18H21NO4S/c1-4-17(16-11-6-5-8-13(16)2)19-24(21,22)15-10-7-9-14(12-15)18(20)23-3/h5-12,17,19H,4H2,1-3H3/t17-/m0/s1
InChIKeyASBVWKONDNROFZ-KRWDZBQOSA-N
XLogP3.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1-(2-methylphenyl)ethylsulfamoyl]benzoate
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methyl 3-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]benzoate
CID 31760778
methyl 3-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzoate
CID 99582827
3-acetyl-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
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2-[(3-methoxycarbonylphenyl)sulfonylamino]pentanoic acid
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sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 31700850
methyl 3-[(4-methyl-4-phenylpentan-2-yl)sulfamoyl]benzoate
CID 133235477
methyl 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfamoyl]benzoate
CID 31761098
methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
CID 163242970
methyl 3-methylsulfonylbenzoate
CID 6432252

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate (CID 100538266) is methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate is CC[C@H](NS(=O)(=O)c1cccc(C(=O)OC)c1)c1ccccc1C.
What is the InChIKey of methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate?
The InChIKey is ASBVWKONDNROFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-4-17(16-11-6-5-8-13(16)2)19-24(21,22)15-10-7-9-14(12-15)18(20)23-3/h5-12,17,19H,4H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate?
methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(2-methylphenyl)propyl]sulfamoyl]benzoate is sourced from PubChem (CID 100538266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).