2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid

C9H20N4O4S — CID 70945316

IUPAC2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
SMILESCN1CCN(S(=O)(=O)NCCC(N)C(=O)O)CC1
InChIInChI=1S/C9H20N4O4S/c1-12-4-6-13(7-5-12)18(16,17)11-3-2-8(10)9(14)15/h8,11H,2-7,10H2,1H3,(H,14,15)
InChIKeyIGPVKIKXIRJHTN-UHFFFAOYSA-N
MW280.35 g/mol
LogP-2.13
Rot. Bonds6

About 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid

2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid (PubChem CID 70945316) has the molecular formula C9H20N4O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
PubChem CID70945316
Molecular FormulaC9H20N4O4S
Molecular Weight280.35 g/mol
Exact Mass280.12
IUPAC Name2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
SMILESCN1CCN(S(=O)(=O)NCCC(N)C(=O)O)CC1
InChIInChI=1S/C9H20N4O4S/c1-12-4-6-13(7-5-12)18(16,17)11-3-2-8(10)9(14)15/h8,11H,2-7,10H2,1H3,(H,14,15)
InChIKeyIGPVKIKXIRJHTN-UHFFFAOYSA-N
XLogP-2.13
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(piperidin-1-ylsulfonylamino)butanoic acid
CID 70945674
2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid
CID 70945526
2-amino-3-(4-methylpiperazin-1-yl)propanoic acid
CID 10611336
(2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid
CID 70945507
2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 80540441
2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid
CID 67154426
2-amino-4-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonylamino)butanoic acid
CID 70945854
4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid
CID 80540504
(2S)-2-hydroxy-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 104934018
N-[(3R)-3-aminobutyl]azepane-1-sulfonamide
CID 95037628
2-amino-4-(pyrrolidine-1-carbonylamino)butanoic acid
CID 70945574
2-amino-4-(azetidine-1-carbonylamino)butanoic acid
CID 70945804

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
The IUPAC name of 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid (CID 70945316) is 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid is CN1CCN(S(=O)(=O)NCCC(N)C(=O)O)CC1.
What is the InChIKey of 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
The InChIKey is IGPVKIKXIRJHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O4S/c1-12-4-6-13(7-5-12)18(16,17)11-3-2-8(10)9(14)15/h8,11H,2-7,10H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid has a molecular weight of 280.35 g/mol, XLogP of -2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 70945316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).