2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide

C9H17N3O3S — CID 107070601

IUPAC2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide
SMILESCC1CCCN(S(=O)(=O)N(C)C)C1N=C=O
InChIInChI=1S/C9H17N3O3S/c1-8-5-4-6-12(9(8)10-7-13)16(14,15)11(2)3/h8-9H,4-6H2,1-3H3
InChIKeyFUIHWBKZNYZZRE-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.19
Rot. Bonds3

About 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide

2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide (PubChem CID 107070601) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide
PubChem CID107070601
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide
SMILESCC1CCCN(S(=O)(=O)N(C)C)C1N=C=O
InChIInChI=1S/C9H17N3O3S/c1-8-5-4-6-12(9(8)10-7-13)16(14,15)11(2)3/h8-9H,4-6H2,1-3H3
InChIKeyFUIHWBKZNYZZRE-UHFFFAOYSA-N
XLogP0.19
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide?
The IUPAC name of 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide (CID 107070601) is 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide?
The canonical SMILES for 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide is CC1CCCN(S(=O)(=O)N(C)C)C1N=C=O.
What is the InChIKey of 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide?
The InChIKey is FUIHWBKZNYZZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-8-5-4-6-12(9(8)10-7-13)16(14,15)11(2)3/h8-9H,4-6H2,1-3H3.
What are the key properties of 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide?
2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide has a molecular weight of 247.32 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-N,N,3-trimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 107070601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).