2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine

C10H18N2O4S — CID 63289917

IUPAC2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
SMILESCOCCCS(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C10H18N2O4S/c1-16-7-4-8-17(14,15)12-6-3-2-5-10(12)11-9-13/h10H,2-8H2,1H3
InChIKeyNZWZFUDYPQCFEP-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.50
Rot. Bonds6

About 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine

2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine (PubChem CID 63289917) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine.

Molecular Properties

Compound Name2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
PubChem CID63289917
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
SMILESCOCCCS(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C10H18N2O4S/c1-16-7-4-8-17(14,15)12-6-3-2-5-10(12)11-9-13/h10H,2-8H2,1H3
InChIKeyNZWZFUDYPQCFEP-UHFFFAOYSA-N
XLogP0.50
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
CID 64562893
1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
CID 103521281
2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
CID 63856414
methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
1-tert-butylsulfonyl-2-isocyanatopiperidine
CID 63687500
1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one
CID 79553608
1-cyclopentylsulfonyl-2-isocyanatoazepane
CID 105361219
1-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256
2-[1-(3-methoxypropylsulfonyl)piperidin-2-yl]cyclopentan-1-ol
CID 79545684
(2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine
CID 124617691
1-[1-(3-methoxypropylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991078
2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
CID 60864940

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine?
The IUPAC name of 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine (CID 63289917) is 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine.
What is the SMILES notation for 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine?
The canonical SMILES for 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine is COCCCS(=O)(=O)N1CCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine?
The InChIKey is NZWZFUDYPQCFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-16-7-4-8-17(14,15)12-6-3-2-5-10(12)11-9-13/h10H,2-8H2,1H3.
What are the key properties of 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine?
2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine has a molecular weight of 262.33 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine is sourced from PubChem (CID 63289917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).