3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide

C14H13ClN4O2S — CID 133335344

IUPAC3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(NCCNS(=O)(=O)c2cccc(Cl)c2)cn1
InChIInChI=1S/C14H13ClN4O2S/c15-11-2-1-3-14(8-11)22(20,21)19-7-6-17-13-5-4-12(9-16)18-10-13/h1-5,8,10,17,19H,6-7H2
InChIKeyAMDDHIDHEHMNSO-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.00
Rot. Bonds6

About 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide

3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide (PubChem CID 133335344) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide
PubChem CID133335344
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(NCCNS(=O)(=O)c2cccc(Cl)c2)cn1
InChIInChI=1S/C14H13ClN4O2S/c15-11-2-1-3-14(8-11)22(20,21)19-7-6-17-13-5-4-12(9-16)18-10-13/h1-5,8,10,17,19H,6-7H2
InChIKeyAMDDHIDHEHMNSO-UHFFFAOYSA-N
XLogP2.00
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide (CID 133335344) is 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide is N#Cc1ccc(NCCNS(=O)(=O)c2cccc(Cl)c2)cn1.
What is the InChIKey of 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide?
The InChIKey is AMDDHIDHEHMNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c15-11-2-1-3-14(8-11)22(20,21)19-7-6-17-13-5-4-12(9-16)18-10-13/h1-5,8,10,17,19H,6-7H2.
What are the key properties of 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide?
3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide has a molecular weight of 336.80 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 133335344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).