methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate

C12H17NO4S — CID 18645332

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate
SMILESCC[C@@H](C(=O)OC)S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-4-11(12(14)17-3)18(15,16)13-10-7-5-9(2)6-8-10/h5-8,11,13H,4H2,1-3H3/t11-/m0/s1
InChIKeyICUCSGWUAVMEEX-NSHDSACASA-N
MW271.34 g/mol
LogP1.69
Rot. Bonds5

About methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate

methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate (PubChem CID 18645332) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate
PubChem CID18645332
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate
SMILESCC[C@@H](C(=O)OC)S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-4-11(12(14)17-3)18(15,16)13-10-7-5-9(2)6-8-10/h5-8,11,13H,4H2,1-3H3/t11-/m0/s1
InChIKeyICUCSGWUAVMEEX-NSHDSACASA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate (CID 18645332) is methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate is CC[C@@H](C(=O)OC)S(=O)(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate?
The InChIKey is ICUCSGWUAVMEEX-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-11(12(14)17-3)18(15,16)13-10-7-5-9(2)6-8-10/h5-8,11,13H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate?
methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate has a molecular weight of 271.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 18645332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).