2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid

C9H17N3O5S — CID 62993110

IUPAC2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H17N3O5S/c1-10(7-8(13)14)9(15)11-3-5-12(6-4-11)18(2,16)17/h3-7H2,1-2H3,(H,13,14)
InChIKeyVXJFGGLENUOAFB-UHFFFAOYSA-N
MW279.32 g/mol
LogP-1.30
Rot. Bonds3

About 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid

2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid (PubChem CID 62993110) has the molecular formula C9H17N3O5S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
PubChem CID62993110
Molecular FormulaC9H17N3O5S
Molecular Weight279.32 g/mol
Exact Mass279.09
IUPAC Name2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H17N3O5S/c1-10(7-8(13)14)9(15)11-3-5-12(6-4-11)18(2,16)17/h3-7H2,1-2H3,(H,13,14)
InChIKeyVXJFGGLENUOAFB-UHFFFAOYSA-N
XLogP-1.30
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 63646511
2-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]acetic acid
CID 43442487
2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283806
2-[(4-cyclopentylpiperazine-1-carbonyl)-methylamino]acetic acid
CID 62369979
2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 62992600
3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
CID 62993470
3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 81069892
2-[methyl-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]acetic acid
CID 61243166
3-chloro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 62727593
(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293
2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 79846116
3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 110738782

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid (CID 62993110) is 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid is CN(CC(=O)O)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid?
The InChIKey is VXJFGGLENUOAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O5S/c1-10(7-8(13)14)9(15)11-3-5-12(6-4-11)18(2,16)17/h3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid?
2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid has a molecular weight of 279.32 g/mol, XLogP of -1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 62993110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).