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

C16H17Cl3FN3O2S — CID 134359583

IUPAC3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide
SMILESCC(C)(CNc1c(Cl)cncc1Cl)CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17Cl3FN3O2S/c1-16(2,8-22-15-12(18)6-21-7-13(15)19)9-23-26(24,25)10-3-4-14(20)11(17)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22)
InChIKeyRISDZFQTPAOYRO-UHFFFAOYSA-N
MW440.76 g/mol
LogP4.60
Rot. Bonds7

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

3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide (PubChem CID 134359583) has the molecular formula C16H17Cl3FN3O2S and a molecular weight of 440.76 g/mol. Its IUPAC name is 3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide
PubChem CID134359583
Molecular FormulaC16H17Cl3FN3O2S
Molecular Weight440.76 g/mol
Exact Mass439.01
IUPAC Name3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide
SMILESCC(C)(CNc1c(Cl)cncc1Cl)CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17Cl3FN3O2S/c1-16(2,8-22-15-12(18)6-21-7-13(15)19)9-23-26(24,25)10-3-4-14(20)11(17)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22)
InChIKeyRISDZFQTPAOYRO-UHFFFAOYSA-N
XLogP4.60
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.76
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide (CID 134359583) is 3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide is CC(C)(CNc1c(Cl)cncc1Cl)CNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide?
The InChIKey is RISDZFQTPAOYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3FN3O2S/c1-16(2,8-22-15-12(18)6-21-7-13(15)19)9-23-26(24,25)10-3-4-14(20)11(17)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide has a molecular weight of 440.76 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 134359583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).