methyl 2-[4-(sulfamoylmethyl)anilino]butanoate

C12H18N2O4S — CID 115352982

IUPACmethyl 2-[4-(sulfamoylmethyl)anilino]butanoate
SMILESCCC(Nc1ccc(CS(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C12H18N2O4S/c1-3-11(12(15)18-2)14-10-6-4-9(5-7-10)8-19(13,16)17/h4-7,11,14H,3,8H2,1-2H3,(H2,13,16,17)
InChIKeyVZUUPTHEXAYOFR-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.84
Rot. Bonds6

About methyl 2-[4-(sulfamoylmethyl)anilino]butanoate

methyl 2-[4-(sulfamoylmethyl)anilino]butanoate (PubChem CID 115352982) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 2-[4-(sulfamoylmethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(sulfamoylmethyl)anilino]butanoate
PubChem CID115352982
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 2-[4-(sulfamoylmethyl)anilino]butanoate
SMILESCCC(Nc1ccc(CS(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C12H18N2O4S/c1-3-11(12(15)18-2)14-10-6-4-9(5-7-10)8-19(13,16)17/h4-7,11,14H,3,8H2,1-2H3,(H2,13,16,17)
InChIKeyVZUUPTHEXAYOFR-UHFFFAOYSA-N
XLogP0.84
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297
methyl (2R)-2-anilinobutanoate
CID 51891380
methyl 2-[4-(methoxycarbonylamino)anilino]butanoate
CID 115352842
methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate
CID 115352542
(2S)-2-amino-N-[4-(sulfamoylmethyl)phenyl]butanamide
CID 79024483
methyl 2-[4-(ethylcarbamoyl)anilino]butanoate
CID 115352826
[4-(ethylamino)phenyl]methanesulfonamide
CID 43745283
methyl 2-[[6-(dimethylamino)-3-pyridinyl]amino]butanoate
CID 113292407
[4-[1-(4-hydroxyphenyl)ethylamino]phenyl]methanesulfonamide
CID 43745245
ethyl 2-(4-aminoanilino)butanoate
CID 154214416
methyl 2-(4-cyclopentylsulfanylanilino)butanoate
CID 115352806
methyl 2-[[6-(diethylamino)-3-pyridinyl]amino]butanoate
CID 115352651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(sulfamoylmethyl)anilino]butanoate?
The IUPAC name of methyl 2-[4-(sulfamoylmethyl)anilino]butanoate (CID 115352982) is methyl 2-[4-(sulfamoylmethyl)anilino]butanoate.
What is the SMILES notation for methyl 2-[4-(sulfamoylmethyl)anilino]butanoate?
The canonical SMILES for methyl 2-[4-(sulfamoylmethyl)anilino]butanoate is CCC(Nc1ccc(CS(N)(=O)=O)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[4-(sulfamoylmethyl)anilino]butanoate?
The InChIKey is VZUUPTHEXAYOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-11(12(15)18-2)14-10-6-4-9(5-7-10)8-19(13,16)17/h4-7,11,14H,3,8H2,1-2H3,(H2,13,16,17).
What are the key properties of methyl 2-[4-(sulfamoylmethyl)anilino]butanoate?
methyl 2-[4-(sulfamoylmethyl)anilino]butanoate has a molecular weight of 286.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(sulfamoylmethyl)anilino]butanoate is sourced from PubChem (CID 115352982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).