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

C10H21N3O4S — CID 18917911

IUPAC3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C10H21N3O4S/c1-8(2)9(10(14)15)11-18(16,17)13-6-4-12(3)5-7-13/h8-9,11H,4-7H2,1-3H3,(H,14,15)
InChIKeyYXTZYIYSRFVQNT-UHFFFAOYSA-N
MW279.36 g/mol
LogP-0.82
Rot. Bonds5

About 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid

3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid (PubChem CID 18917911) has the molecular formula C10H21N3O4S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
PubChem CID18917911
Molecular FormulaC10H21N3O4S
Molecular Weight279.36 g/mol
Exact Mass279.13
IUPAC Name3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C10H21N3O4S/c1-8(2)9(10(14)15)11-18(16,17)13-6-4-12(3)5-7-13/h8-9,11H,4-7H2,1-3H3,(H,14,15)
InChIKeyYXTZYIYSRFVQNT-UHFFFAOYSA-N
XLogP-0.82
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid (CID 18917911) is 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
The InChIKey is YXTZYIYSRFVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O4S/c1-8(2)9(10(14)15)11-18(16,17)13-6-4-12(3)5-7-13/h8-9,11H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid?
3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid has a molecular weight of 279.36 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 18917911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).