3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide

C13H20N4O2S — CID 61440515

IUPAC3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide
SMILESNc1cc(N2CCN(C3CC3)CC2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H20N4O2S/c14-10-7-12(9-13(8-10)20(15,18)19)17-5-3-16(4-6-17)11-1-2-11/h7-9,11H,1-6,14H2,(H2,15,18,19)
InChIKeyCNKRZCDEGAENOL-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.20
Rot. Bonds3

About 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide

3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide (PubChem CID 61440515) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide
PubChem CID61440515
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide
SMILESNc1cc(N2CCN(C3CC3)CC2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H20N4O2S/c14-10-7-12(9-13(8-10)20(15,18)19)17-5-3-16(4-6-17)11-1-2-11/h7-9,11H,1-6,14H2,(H2,15,18,19)
InChIKeyCNKRZCDEGAENOL-UHFFFAOYSA-N
XLogP0.20
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.20
H-Bond Donors ≤ 52
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 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide (CID 61440515) is 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide is Nc1cc(N2CCN(C3CC3)CC2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is CNKRZCDEGAENOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c14-10-7-12(9-13(8-10)20(15,18)19)17-5-3-16(4-6-17)11-1-2-11/h7-9,11H,1-6,14H2,(H2,15,18,19).
What are the key properties of 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide?
3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 296.40 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-cyclopropylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 61440515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).