methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate

C12H18N2O4S — CID 61295392

IUPACmethyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C12H18N2O4S/c1-9(13)10-3-5-11(6-4-10)19(16,17)14-8-7-12(15)18-2/h3-6,9,14H,7-8,13H2,1-2H3
InChIKeySEUSZVNJAITCPK-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.55
Rot. Bonds6

About methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate

methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate (PubChem CID 61295392) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate
PubChem CID61295392
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C12H18N2O4S/c1-9(13)10-3-5-11(6-4-10)19(16,17)14-8-7-12(15)18-2/h3-6,9,14H,7-8,13H2,1-2H3
InChIKeySEUSZVNJAITCPK-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate
CID 54921028
4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43546293
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
CID 43665935
2-[4-[(3-methoxy-3-oxopropyl)sulfamoyl]phenyl]acetic acid
CID 43665896
4-(1-aminoethyl)-N-pentylbenzenesulfonamide
CID 43095770
4-(1-aminoethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63959615
(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168546
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
methyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 43665916
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
methyl 3-[(3,5-dichlorophenyl)sulfonylamino]propanoate
CID 3874327
4-(1-aminoethyl)-N-(cyclobutylmethyl)benzenesulfonamide
CID 43298854

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate (CID 61295392) is methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ccc(C(C)N)cc1.
What is the InChIKey of methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is SEUSZVNJAITCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9(13)10-3-5-11(6-4-10)19(16,17)14-8-7-12(15)18-2/h3-6,9,14H,7-8,13H2,1-2H3.
What are the key properties of methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate?
methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 286.35 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 61295392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).