N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide

C10H26N4O2S — CID 87311403

IUPACN'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide
SMILESC=CCS(N)(=O)=O.NCCCCNCCCN
InChIInChI=1S/C7H19N3.C3H7NO2S/c8-4-1-2-6-10-7-3-5-9;1-2-3-7(4,5)6/h10H,1-9H2;2H,1,3H2,(H2,4,5,6)
InChIKeyJYHFFEDJIRHSMI-UHFFFAOYSA-N
MW266.41 g/mol
LogP-0.88
Rot. Bonds9

About N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide

N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide (PubChem CID 87311403) has the molecular formula C10H26N4O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide
PubChem CID87311403
Molecular FormulaC10H26N4O2S
Molecular Weight266.41 g/mol
Exact Mass266.18
IUPAC NameN'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide
SMILESC=CCS(N)(=O)=O.NCCCCNCCCN
InChIInChI=1S/C7H19N3.C3H7NO2S/c8-4-1-2-6-10-7-3-5-9;1-2-3-7(4,5)6/h10H,1-9H2;2H,1,3H2,(H2,4,5,6)
InChIKeyJYHFFEDJIRHSMI-UHFFFAOYSA-N
XLogP-0.88
TPSA124.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide?
The IUPAC name of N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide (CID 87311403) is N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide.
What is the SMILES notation for N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide?
The canonical SMILES for N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide is C=CCS(N)(=O)=O.NCCCCNCCCN.
What is the InChIKey of N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide?
The InChIKey is JYHFFEDJIRHSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N3.C3H7NO2S/c8-4-1-2-6-10-7-3-5-9;1-2-3-7(4,5)6/h10H,1-9H2;2H,1,3H2,(H2,4,5,6).
What are the key properties of N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide?
N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide has a molecular weight of 266.41 g/mol, XLogP of -0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)butane-1,4-diamine;prop-2-ene-1-sulfonamide is sourced from PubChem (CID 87311403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).