N-(3-cyanopropyl)butane-1-sulfonamide

C8H16N2O2S — CID 62667771

IUPACN-(3-cyanopropyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCCC#N
InChIInChI=1S/C8H16N2O2S/c1-2-3-8-13(11,12)10-7-5-4-6-9/h10H,2-5,7-8H2,1H3
InChIKeyUZKJPZGQQRNISH-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.01
Rot. Bonds7

About N-(3-cyanopropyl)butane-1-sulfonamide

N-(3-cyanopropyl)butane-1-sulfonamide (PubChem CID 62667771) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is N-(3-cyanopropyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)butane-1-sulfonamide
PubChem CID62667771
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC NameN-(3-cyanopropyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCCC#N
InChIInChI=1S/C8H16N2O2S/c1-2-3-8-13(11,12)10-7-5-4-6-9/h10H,2-5,7-8H2,1H3
InChIKeyUZKJPZGQQRNISH-UHFFFAOYSA-N
XLogP1.01
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.01
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 N-(3-cyanopropyl)butane-1-sulfonamide?
The IUPAC name of N-(3-cyanopropyl)butane-1-sulfonamide (CID 62667771) is N-(3-cyanopropyl)butane-1-sulfonamide.
What is the SMILES notation for N-(3-cyanopropyl)butane-1-sulfonamide?
The canonical SMILES for N-(3-cyanopropyl)butane-1-sulfonamide is CCCCS(=O)(=O)NCCCC#N.
What is the InChIKey of N-(3-cyanopropyl)butane-1-sulfonamide?
The InChIKey is UZKJPZGQQRNISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-2-3-8-13(11,12)10-7-5-4-6-9/h10H,2-5,7-8H2,1H3.
What are the key properties of N-(3-cyanopropyl)butane-1-sulfonamide?
N-(3-cyanopropyl)butane-1-sulfonamide has a molecular weight of 204.29 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)butane-1-sulfonamide is sourced from PubChem (CID 62667771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).