4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide

C15H15Cl3FN3O2S — CID 154017057

IUPAC4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
SMILESCC(CNc1c(Cl)cncc1Cl)CNS(=O)(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H15Cl3FN3O2S/c1-9(5-21-15-12(17)7-20-8-13(15)18)6-22-25(23,24)10-2-3-11(16)14(19)4-10/h2-4,7-9,22H,5-6H2,1H3,(H,20,21)
InChIKeyBMDQPPHUARBYKH-UHFFFAOYSA-N
MW426.73 g/mol
LogP4.21
Rot. Bonds7

About 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide

4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide (PubChem CID 154017057) has the molecular formula C15H15Cl3FN3O2S and a molecular weight of 426.73 g/mol. Its IUPAC name is 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
PubChem CID154017057
Molecular FormulaC15H15Cl3FN3O2S
Molecular Weight426.73 g/mol
Exact Mass424.99
IUPAC Name4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
SMILESCC(CNc1c(Cl)cncc1Cl)CNS(=O)(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H15Cl3FN3O2S/c1-9(5-21-15-12(17)7-20-8-13(15)18)6-22-25(23,24)10-2-3-11(16)14(19)4-10/h2-4,7-9,22H,5-6H2,1H3,(H,20,21)
InChIKeyBMDQPPHUARBYKH-UHFFFAOYSA-N
XLogP4.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.73
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide (CID 154017057) is 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide is CC(CNc1c(Cl)cncc1Cl)CNS(=O)(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
The InChIKey is BMDQPPHUARBYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3FN3O2S/c1-9(5-21-15-12(17)7-20-8-13(15)18)6-22-25(23,24)10-2-3-11(16)14(19)4-10/h2-4,7-9,22H,5-6H2,1H3,(H,20,21).
What are the key properties of 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide has a molecular weight of 426.73 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 154017057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).