3-cyanopropane-1-sulfonamide

C4H8N2O2S — CID 11557316

IUPAC3-cyanopropane-1-sulfonamide
SMILESN#CCCCS(N)(=O)=O
InChIInChI=1S/C4H8N2O2S/c5-3-1-2-4-9(6,7)8/h1-2,4H2,(H2,6,7,8)
InChIKeyGRLBVVXKOWNAMG-UHFFFAOYSA-N
MW148.19 g/mol
LogP-0.42
Rot. Bonds3

About 3-cyanopropane-1-sulfonamide

3-cyanopropane-1-sulfonamide (PubChem CID 11557316) has the molecular formula C4H8N2O2S and a molecular weight of 148.19 g/mol. Its IUPAC name is 3-cyanopropane-1-sulfonamide.

Molecular Properties

Compound Name3-cyanopropane-1-sulfonamide
PubChem CID11557316
Molecular FormulaC4H8N2O2S
Molecular Weight148.19 g/mol
Exact Mass148.03
IUPAC Name3-cyanopropane-1-sulfonamide
SMILESN#CCCCS(N)(=O)=O
InChIInChI=1S/C4H8N2O2S/c5-3-1-2-4-9(6,7)8/h1-2,4H2,(H2,6,7,8)
InChIKeyGRLBVVXKOWNAMG-UHFFFAOYSA-N
XLogP-0.42
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-cyanopropane-1-sulfonamide?
The IUPAC name of 3-cyanopropane-1-sulfonamide (CID 11557316) is 3-cyanopropane-1-sulfonamide.
What is the SMILES notation for 3-cyanopropane-1-sulfonamide?
The canonical SMILES for 3-cyanopropane-1-sulfonamide is N#CCCCS(N)(=O)=O.
What is the InChIKey of 3-cyanopropane-1-sulfonamide?
The InChIKey is GRLBVVXKOWNAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S/c5-3-1-2-4-9(6,7)8/h1-2,4H2,(H2,6,7,8).
What are the key properties of 3-cyanopropane-1-sulfonamide?
3-cyanopropane-1-sulfonamide has a molecular weight of 148.19 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropane-1-sulfonamide is sourced from PubChem (CID 11557316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).