4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile

C13H12ClN3O3S — CID 80696368

IUPAC4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CCCCC2N=C=O)c1
InChIInChI=1S/C13H12ClN3O3S/c14-11-5-4-10(8-15)7-12(11)21(19,20)17-6-2-1-3-13(17)16-9-18/h4-5,7,13H,1-3,6H2
InChIKeyGIGZBDGQQGZOEP-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.05
Rot. Bonds3

About 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile

4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 80696368) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile
PubChem CID80696368
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CCCCC2N=C=O)c1
InChIInChI=1S/C13H12ClN3O3S/c14-11-5-4-10(8-15)7-12(11)21(19,20)17-6-2-1-3-13(17)16-9-18/h4-5,7,13H,1-3,6H2
InChIKeyGIGZBDGQQGZOEP-UHFFFAOYSA-N
XLogP2.05
TPSA90.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine
CID 105400275
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462
1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 80696515
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 103533540
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 80704039
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine
CID 80578008
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
CID 102680913
2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
CID 104709999
(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 80704459

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile (CID 80696368) is 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile is N#Cc1ccc(Cl)c(S(=O)(=O)N2CCCCC2N=C=O)c1.
What is the InChIKey of 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is GIGZBDGQQGZOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-11-5-4-10(8-15)7-12(11)21(19,20)17-6-2-1-3-13(17)16-9-18/h4-5,7,13H,1-3,6H2.
What are the key properties of 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile?
4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 325.78 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 80696368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).