1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine

C13H14Cl2N2O3S — CID 107070612

IUPAC1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1N=C=O
InChIInChI=1S/C13H14Cl2N2O3S/c1-9-3-2-4-17(13(9)16-8-18)21(19,20)12-6-10(14)5-11(15)7-12/h5-7,9,13H,2-4H2,1H3
InChIKeyLSJUBOUZHCBVJQ-UHFFFAOYSA-N
MW349.24 g/mol
LogP3.08
Rot. Bonds3

About 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine

1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine (PubChem CID 107070612) has the molecular formula C13H14Cl2N2O3S and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
PubChem CID107070612
Molecular FormulaC13H14Cl2N2O3S
Molecular Weight349.24 g/mol
Exact Mass348.01
IUPAC Name1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1N=C=O
InChIInChI=1S/C13H14Cl2N2O3S/c1-9-3-2-4-17(13(9)16-8-18)21(19,20)12-6-10(14)5-11(15)7-12/h5-7,9,13H,2-4H2,1H3
InChIKeyLSJUBOUZHCBVJQ-UHFFFAOYSA-N
XLogP3.08
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.08
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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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070589
1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070659
1-(3,5-dichlorophenyl)sulfonyl-3-methylpiperidin-2-amine
CID 107070785
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine
CID 21364435
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260963
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124573759
1-(3,5-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726080
2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpyrrolidine
CID 58733463
4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727357
2-chloro-5-(2-methylpyrrolidin-1-yl)sulfonylpyrimidine
CID 60974393
1-(3,5-dichlorophenyl)sulfonyl-3-methylpiperazine
CID 65448062

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
The IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine (CID 107070612) is 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine.
What is the SMILES notation for 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
The canonical SMILES for 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine is CC1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1N=C=O.
What is the InChIKey of 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
The InChIKey is LSJUBOUZHCBVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3S/c1-9-3-2-4-17(13(9)16-8-18)21(19,20)12-6-10(14)5-11(15)7-12/h5-7,9,13H,2-4H2,1H3.
What are the key properties of 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine has a molecular weight of 349.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine is sourced from PubChem (CID 107070612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).