4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide

C11H19N5O2S — CID 145076009

IUPAC4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide
SMILESNCc1c(N)cccc1N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C11H19N5O2S/c12-8-9-10(13)2-1-3-11(9)15-4-6-16(7-5-15)19(14,17)18/h1-3H,4-8,12-13H2,(H2,14,17,18)
InChIKeyABCDDKWTXOOFQH-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.95
Rot. Bonds3

About 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide

4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide (PubChem CID 145076009) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide
PubChem CID145076009
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide
SMILESNCc1c(N)cccc1N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C11H19N5O2S/c12-8-9-10(13)2-1-3-11(9)15-4-6-16(7-5-15)19(14,17)18/h1-3H,4-8,12-13H2,(H2,14,17,18)
InChIKeyABCDDKWTXOOFQH-UHFFFAOYSA-N
XLogP-0.95
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide (CID 145076009) is 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide is NCc1c(N)cccc1N1CCN(S(N)(=O)=O)CC1.
What is the InChIKey of 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide?
The InChIKey is ABCDDKWTXOOFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c12-8-9-10(13)2-1-3-11(9)15-4-6-16(7-5-15)19(14,17)18/h1-3H,4-8,12-13H2,(H2,14,17,18).
What are the key properties of 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide?
4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide has a molecular weight of 285.37 g/mol, XLogP of -0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide is sourced from PubChem (CID 145076009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).