5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile

C11H13ClN2O2S — CID 81181470

IUPAC5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
SMILESN#CCCCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H13ClN2O2S/c12-10-8-9(14)4-5-11(10)17(15,16)7-3-1-2-6-13/h4-5,8H,1-3,7,14H2
InChIKeyMNNHQYPJAJZJRO-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.39
Rot. Bonds5

About 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile

5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile (PubChem CID 81181470) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile.

Molecular Properties

Compound Name5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
PubChem CID81181470
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
SMILESN#CCCCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H13ClN2O2S/c12-10-8-9(14)4-5-11(10)17(15,16)7-3-1-2-6-13/h4-5,8H,1-3,7,14H2
InChIKeyMNNHQYPJAJZJRO-UHFFFAOYSA-N
XLogP2.39
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile?
The IUPAC name of 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile (CID 81181470) is 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile.
What is the SMILES notation for 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile?
The canonical SMILES for 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile is N#CCCCCS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile?
The InChIKey is MNNHQYPJAJZJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c12-10-8-9(14)4-5-11(10)17(15,16)7-3-1-2-6-13/h4-5,8H,1-3,7,14H2.
What are the key properties of 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile?
5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile has a molecular weight of 272.76 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile is sourced from PubChem (CID 81181470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).