N-(3-cyanopropyl)heptane-3-sulfonamide

C11H22N2O2S — CID 150685212

IUPACN-(3-cyanopropyl)heptane-3-sulfonamide
SMILESCCCCC(CC)S(=O)(=O)NCCCC#N
InChIInChI=1S/C11H22N2O2S/c1-3-5-8-11(4-2)16(14,15)13-10-7-6-9-12/h11,13H,3-8,10H2,1-2H3
InChIKeyJISDWHVJYKZNOB-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.18
Rot. Bonds9

About N-(3-cyanopropyl)heptane-3-sulfonamide

N-(3-cyanopropyl)heptane-3-sulfonamide (PubChem CID 150685212) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is N-(3-cyanopropyl)heptane-3-sulfonamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)heptane-3-sulfonamide
PubChem CID150685212
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC NameN-(3-cyanopropyl)heptane-3-sulfonamide
SMILESCCCCC(CC)S(=O)(=O)NCCCC#N
InChIInChI=1S/C11H22N2O2S/c1-3-5-8-11(4-2)16(14,15)13-10-7-6-9-12/h11,13H,3-8,10H2,1-2H3
InChIKeyJISDWHVJYKZNOB-UHFFFAOYSA-N
XLogP2.18
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.18
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)heptane-3-sulfonamide?
The IUPAC name of N-(3-cyanopropyl)heptane-3-sulfonamide (CID 150685212) is N-(3-cyanopropyl)heptane-3-sulfonamide.
What is the SMILES notation for N-(3-cyanopropyl)heptane-3-sulfonamide?
The canonical SMILES for N-(3-cyanopropyl)heptane-3-sulfonamide is CCCCC(CC)S(=O)(=O)NCCCC#N.
What is the InChIKey of N-(3-cyanopropyl)heptane-3-sulfonamide?
The InChIKey is JISDWHVJYKZNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-3-5-8-11(4-2)16(14,15)13-10-7-6-9-12/h11,13H,3-8,10H2,1-2H3.
What are the key properties of N-(3-cyanopropyl)heptane-3-sulfonamide?
N-(3-cyanopropyl)heptane-3-sulfonamide has a molecular weight of 246.38 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)heptane-3-sulfonamide is sourced from PubChem (CID 150685212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).