methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate

C18H21NO4S — CID 31700850

IUPACmethyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N[C@@H](C)CCc2ccccc2)c1
InChIInChI=1S/C18H21NO4S/c1-14(11-12-15-7-4-3-5-8-15)19-24(21,22)17-10-6-9-16(13-17)18(20)23-2/h3-10,13-14,19H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyLLGAPVLFINGMHJ-AWEZNQCLSA-N
MW347.44 g/mol
LogP2.77
Rot. Bonds7

About methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate

methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate (PubChem CID 31700850) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate
PubChem CID31700850
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N[C@@H](C)CCc2ccccc2)c1
InChIInChI=1S/C18H21NO4S/c1-14(11-12-15-7-4-3-5-8-15)19-24(21,22)17-10-6-9-16(13-17)18(20)23-2/h3-10,13-14,19H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyLLGAPVLFINGMHJ-AWEZNQCLSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-methyl-4-phenylpentan-2-yl)sulfamoyl]benzoate
CID 133235477
3-fluoro-N-[(2R)-4-phenylbutan-2-yl]benzenesulfonamide
CID 40654245
3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide
CID 31700846
2-[(3-methoxycarbonylphenyl)sulfonylamino]pentanoic acid
CID 43631243
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-methylsulfonylbenzoate
CID 2528846
4-ethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3870865
4-ethyl-N-[(2S)-4-phenylbutan-2-yl]benzenesulfonamide
CID 7765610
3-acetyl-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 62732947
4-methoxy-N-[(2S)-4-phenylbutan-2-yl]-3-propan-2-ylbenzenesulfonamide
CID 9181822
2-chloro-5-[[(2R)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 2439942
3-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 16768421
methyl 3-[1-(2-methylphenyl)ethylsulfamoyl]benzoate
CID 51335463

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate (CID 31700850) is methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N[C@@H](C)CCc2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate?
The InChIKey is LLGAPVLFINGMHJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-14(11-12-15-7-4-3-5-8-15)19-24(21,22)17-10-6-9-16(13-17)18(20)23-2/h3-10,13-14,19H,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate?
methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate has a molecular weight of 347.44 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 31700850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).