4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide

C14H13Cl2F3N4O2S — CID 133316807

IUPAC4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCNc2ncc(Cl)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H13Cl2F3N4O2S/c15-8-5-11(16)13(23-7-8)22-4-3-21-12-2-1-9(26(20,24)25)6-10(12)14(17,18)19/h1-2,5-7,21H,3-4H2,(H,22,23)(H2,20,24,25)
InChIKeyKFZLUOUWFJKJBD-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.58
Rot. Bonds6

About 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide

4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 133316807) has the molecular formula C14H13Cl2F3N4O2S and a molecular weight of 429.25 g/mol. Its IUPAC name is 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID133316807
Molecular FormulaC14H13Cl2F3N4O2S
Molecular Weight429.25 g/mol
Exact Mass428.01
IUPAC Name4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCNc2ncc(Cl)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H13Cl2F3N4O2S/c15-8-5-11(16)13(23-7-8)22-4-3-21-12-2-1-9(26(20,24)25)6-10(12)14(17,18)19/h1-2,5-7,21H,3-4H2,(H,22,23)(H2,20,24,25)
InChIKeyKFZLUOUWFJKJBD-UHFFFAOYSA-N
XLogP3.58
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.58
H-Bond Donors ≤ 53
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 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide (CID 133316807) is 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NCCNc2ncc(Cl)cc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KFZLUOUWFJKJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F3N4O2S/c15-8-5-11(16)13(23-7-8)22-4-3-21-12-2-1-9(26(20,24)25)6-10(12)14(17,18)19/h1-2,5-7,21H,3-4H2,(H,22,23)(H2,20,24,25).
What are the key properties of 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide?
4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 429.25 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133316807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).