1-[(4-isocyanatophenyl)methylsulfonyl]piperidine

C13H16N2O3S — CID 135223101

IUPAC1-[(4-isocyanatophenyl)methylsulfonyl]piperidine
SMILESO=C=Nc1ccc(CS(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H16N2O3S/c16-11-14-13-6-4-12(5-7-13)10-19(17,18)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyYHEYPFYYHIRMAV-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.97
Rot. Bonds4

About 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine

1-[(4-isocyanatophenyl)methylsulfonyl]piperidine (PubChem CID 135223101) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine.

Molecular Properties

Compound Name1-[(4-isocyanatophenyl)methylsulfonyl]piperidine
PubChem CID135223101
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-[(4-isocyanatophenyl)methylsulfonyl]piperidine
SMILESO=C=Nc1ccc(CS(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H16N2O3S/c16-11-14-13-6-4-12(5-7-13)10-19(17,18)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyYHEYPFYYHIRMAV-UHFFFAOYSA-N
XLogP1.97
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.97
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-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrolidine
CID 168512260
1-[(4-fluorophenyl)methylsulfonyl]-4-piperidin-1-ylpiperidine
CID 110868518
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
1-[(4-nitrophenyl)methylsulfonyl]azetidine
CID 166173328
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
N-cyclooctyl-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99949383
N-cyclohexyl-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 53285985
(4-ethylpiperazin-1-yl)-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methanone
CID 28637058
1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
CID 161215588
4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845877
4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline
CID 62987423
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213

Frequently Asked Questions

What is the IUPAC name of 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine?
The IUPAC name of 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine (CID 135223101) is 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine.
What is the SMILES notation for 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine?
The canonical SMILES for 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine is O=C=Nc1ccc(CS(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine?
The InChIKey is YHEYPFYYHIRMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-11-14-13-6-4-12(5-7-13)10-19(17,18)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2.
What are the key properties of 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine?
1-[(4-isocyanatophenyl)methylsulfonyl]piperidine has a molecular weight of 280.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-isocyanatophenyl)methylsulfonyl]piperidine is sourced from PubChem (CID 135223101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).