N-(cyanomethyl)-3-methoxypropane-1-sulfonamide

C6H12N2O3S — CID 63290412

IUPACN-(cyanomethyl)-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCC#N
InChIInChI=1S/C6H12N2O3S/c1-11-5-2-6-12(9,10)8-4-3-7/h8H,2,4-6H2,1H3
InChIKeyFOPYFFBGNJFXCL-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.53
Rot. Bonds6

About N-(cyanomethyl)-3-methoxypropane-1-sulfonamide

N-(cyanomethyl)-3-methoxypropane-1-sulfonamide (PubChem CID 63290412) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is N-(cyanomethyl)-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-methoxypropane-1-sulfonamide
PubChem CID63290412
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC NameN-(cyanomethyl)-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCC#N
InChIInChI=1S/C6H12N2O3S/c1-11-5-2-6-12(9,10)8-4-3-7/h8H,2,4-6H2,1H3
InChIKeyFOPYFFBGNJFXCL-UHFFFAOYSA-N
XLogP-0.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-(cyanomethyl)-3-methoxypropane-1-sulfonamide (CID 63290412) is N-(cyanomethyl)-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-methoxypropane-1-sulfonamide?
The InChIKey is FOPYFFBGNJFXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-11-5-2-6-12(9,10)8-4-3-7/h8H,2,4-6H2,1H3.
What are the key properties of N-(cyanomethyl)-3-methoxypropane-1-sulfonamide?
N-(cyanomethyl)-3-methoxypropane-1-sulfonamide has a molecular weight of 192.24 g/mol, XLogP of -0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 63290412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).