N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine

C14H15ClN2O2S — CID 133360299

IUPACN-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine
SMILESO=S(=O)(CCCNc1ccnc(Cl)c1)c1ccccc1
InChIInChI=1S/C14H15ClN2O2S/c15-14-11-12(7-9-17-14)16-8-4-10-20(18,19)13-5-2-1-3-6-13/h1-3,5-7,9,11H,4,8,10H2,(H,16,17)
InChIKeyVMUCVMYGBIHIBJ-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.01
Rot. Bonds6

About N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine

N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine (PubChem CID 133360299) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine
PubChem CID133360299
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC NameN-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine
SMILESO=S(=O)(CCCNc1ccnc(Cl)c1)c1ccccc1
InChIInChI=1S/C14H15ClN2O2S/c15-14-11-12(7-9-17-14)16-8-4-10-20(18,19)13-5-2-1-3-6-13/h1-3,5-7,9,11H,4,8,10H2,(H,16,17)
InChIKeyVMUCVMYGBIHIBJ-UHFFFAOYSA-N
XLogP3.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine?
The IUPAC name of N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine (CID 133360299) is N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine.
What is the SMILES notation for N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine?
The canonical SMILES for N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine is O=S(=O)(CCCNc1ccnc(Cl)c1)c1ccccc1.
What is the InChIKey of N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine?
The InChIKey is VMUCVMYGBIHIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c15-14-11-12(7-9-17-14)16-8-4-10-20(18,19)13-5-2-1-3-6-13/h1-3,5-7,9,11H,4,8,10H2,(H,16,17).
What are the key properties of N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine?
N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine has a molecular weight of 310.81 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine is sourced from PubChem (CID 133360299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).