3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid

C13H27N3O4S — CID 61240639

IUPAC3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid
SMILESCC(C)C(CNS(=O)(=O)CCC(=O)O)N1CCN(C)CC1
InChIInChI=1S/C13H27N3O4S/c1-11(2)12(16-7-5-15(3)6-8-16)10-14-21(19,20)9-4-13(17)18/h11-12,14H,4-10H2,1-3H3,(H,17,18)
InChIKeyDCJLZFDBDARJJT-UHFFFAOYSA-N
MW321.44 g/mol
LogP-0.35
Rot. Bonds8

About 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid

3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid (PubChem CID 61240639) has the molecular formula C13H27N3O4S and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid
PubChem CID61240639
Molecular FormulaC13H27N3O4S
Molecular Weight321.44 g/mol
Exact Mass321.17
IUPAC Name3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid
SMILESCC(C)C(CNS(=O)(=O)CCC(=O)O)N1CCN(C)CC1
InChIInChI=1S/C13H27N3O4S/c1-11(2)12(16-7-5-15(3)6-8-16)10-14-21(19,20)9-4-13(17)18/h11-12,14H,4-10H2,1-3H3,(H,17,18)
InChIKeyDCJLZFDBDARJJT-UHFFFAOYSA-N
XLogP-0.35
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide
CID 107651672
1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide
CID 83092438
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid
CID 55049690
3-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]propanoic acid
CID 102903683
3-(2-hydroxypropylsulfamoyl)propanoic acid
CID 43499066
4-methyl-3-(4-methylpiperazin-1-yl)pentanoic acid
CID 65422292
3-[(2-methyl-3-pyrrolidin-1-ylpropyl)sulfamoyl]propanoic acid
CID 62989593
N-(3-methyl-2-pyrrolidin-1-ylbutyl)butane-1-sulfonamide
CID 110403035
4-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 55204260
N-(3-methyl-2-piperidin-1-ylbutyl)butane-1-sulfonamide
CID 110402901
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 115900724
3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
CID 63964847

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid (CID 61240639) is 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid is CC(C)C(CNS(=O)(=O)CCC(=O)O)N1CCN(C)CC1.
What is the InChIKey of 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid?
The InChIKey is DCJLZFDBDARJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4S/c1-11(2)12(16-7-5-15(3)6-8-16)10-14-21(19,20)9-4-13(17)18/h11-12,14H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid?
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid has a molecular weight of 321.44 g/mol, XLogP of -0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 61240639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).