4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid

C11H16N4O4S — CID 69446701

IUPAC4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid
SMILESNc1ccc(S(=O)(=O)N2CCN(C(=O)O)CC2)c(N)c1
InChIInChI=1S/C11H16N4O4S/c12-8-1-2-10(9(13)7-8)20(18,19)15-5-3-14(4-6-15)11(16)17/h1-2,7H,3-6,12-13H2,(H,16,17)
InChIKeyKOHXNYKIEYDQGL-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.16
Rot. Bonds2

About 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid

4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid (PubChem CID 69446701) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid
PubChem CID69446701
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid
SMILESNc1ccc(S(=O)(=O)N2CCN(C(=O)O)CC2)c(N)c1
InChIInChI=1S/C11H16N4O4S/c12-8-1-2-10(9(13)7-8)20(18,19)15-5-3-14(4-6-15)11(16)17/h1-2,7H,3-6,12-13H2,(H,16,17)
InChIKeyKOHXNYKIEYDQGL-UHFFFAOYSA-N
XLogP-0.16
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125659
4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide
CID 154370003
methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125849
4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid
CID 67441822
3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126173
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid
CID 102930859
4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid
CID 123521313
4-(3-hydroxyphenyl)sulfonylpiperazine-1-carboxylic acid
CID 18473250
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid (CID 69446701) is 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid is Nc1ccc(S(=O)(=O)N2CCN(C(=O)O)CC2)c(N)c1.
What is the InChIKey of 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid?
The InChIKey is KOHXNYKIEYDQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c12-8-1-2-10(9(13)7-8)20(18,19)15-5-3-14(4-6-15)11(16)17/h1-2,7H,3-6,12-13H2,(H,16,17).
What are the key properties of 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid?
4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69446701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).