2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine

C14H18N2O3S — CID 169354521

IUPAC2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C14H18N2O3S/c1-2-13-5-3-4-10-16(13)20(18,19)14-8-6-12(7-9-14)15-11-17/h6-9,13H,2-5,10H2,1H3
InChIKeyYRAYCTHDDCYMNZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.61
Rot. Bonds4

About 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine

2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine (PubChem CID 169354521) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine
PubChem CID169354521
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C14H18N2O3S/c1-2-13-5-3-4-10-16(13)20(18,19)14-8-6-12(7-9-14)15-11-17/h6-9,13H,2-5,10H2,1H3
InChIKeyYRAYCTHDDCYMNZ-UHFFFAOYSA-N
XLogP2.61
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.61
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

3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845822
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
1-[4-(3-chloropropyl)phenyl]sulfonyl-2-ethylpiperidine
CID 62922384
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
N-[[4-(2-ethylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 60974926
N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-methylbenzenesulfonamide
CID 23909328
methyl N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]carbamate
CID 40635393
2-chloro-N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 28962638
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
[(2R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 124684733
3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 43266562
4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 104688737

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine?
The IUPAC name of 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine (CID 169354521) is 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine.
What is the SMILES notation for 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine?
The canonical SMILES for 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine is CCC1CCCCN1S(=O)(=O)c1ccc(N=C=O)cc1.
What is the InChIKey of 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine?
The InChIKey is YRAYCTHDDCYMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-13-5-3-4-10-16(13)20(18,19)14-8-6-12(7-9-14)15-11-17/h6-9,13H,2-5,10H2,1H3.
What are the key properties of 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine?
2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine has a molecular weight of 294.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine is sourced from PubChem (CID 169354521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).