1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide

C10H18N4O4S2 — CID 159154720

IUPAC1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide
SMILESCC(S(=O)(=O)NCCCC#N)S(=O)(=O)NCCCC#N
InChIInChI=1S/C10H18N4O4S2/c1-10(19(15,16)13-8-4-2-6-11)20(17,18)14-9-5-3-7-12/h10,13-14H,2-5,8-9H2,1H3
InChIKeyKJSXLBXQLPRUSG-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.22
Rot. Bonds10

About 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide

1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide (PubChem CID 159154720) has the molecular formula C10H18N4O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide.

Molecular Properties

Compound Name1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide
PubChem CID159154720
Molecular FormulaC10H18N4O4S2
Molecular Weight322.41 g/mol
Exact Mass322.08
IUPAC Name1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide
SMILESCC(S(=O)(=O)NCCCC#N)S(=O)(=O)NCCCC#N
InChIInChI=1S/C10H18N4O4S2/c1-10(19(15,16)13-8-4-2-6-11)20(17,18)14-9-5-3-7-12/h10,13-14H,2-5,8-9H2,1H3
InChIKeyKJSXLBXQLPRUSG-UHFFFAOYSA-N
XLogP-0.22
TPSA139.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide?
The IUPAC name of 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide (CID 159154720) is 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide.
What is the SMILES notation for 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide?
The canonical SMILES for 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide is CC(S(=O)(=O)NCCCC#N)S(=O)(=O)NCCCC#N.
What is the InChIKey of 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide?
The InChIKey is KJSXLBXQLPRUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4S2/c1-10(19(15,16)13-8-4-2-6-11)20(17,18)14-9-5-3-7-12/h10,13-14H,2-5,8-9H2,1H3.
What are the key properties of 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide?
1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide has a molecular weight of 322.41 g/mol, XLogP of -0.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis(3-cyanopropyl)ethane-1,1-disulfonamide is sourced from PubChem (CID 159154720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).