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

C16H17Cl4N3O2S — CID 134359630

IUPAC3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide
SMILESCC(C)(CNc1c(Cl)cncc1Cl)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl4N3O2S/c1-16(2,8-22-15-13(19)6-21-7-14(15)20)9-23-26(24,25)10-3-4-11(17)12(18)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22)
InChIKeyKJCROLQBOHQVEN-UHFFFAOYSA-N
MW457.21 g/mol
LogP5.11
Rot. Bonds7

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

3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide (PubChem CID 134359630) has the molecular formula C16H17Cl4N3O2S and a molecular weight of 457.21 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide
PubChem CID134359630
Molecular FormulaC16H17Cl4N3O2S
Molecular Weight457.21 g/mol
Exact Mass454.98
IUPAC Name3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide
SMILESCC(C)(CNc1c(Cl)cncc1Cl)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl4N3O2S/c1-16(2,8-22-15-13(19)6-21-7-14(15)20)9-23-26(24,25)10-3-4-11(17)12(18)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22)
InChIKeyKJCROLQBOHQVEN-UHFFFAOYSA-N
XLogP5.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.21
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide (CID 134359630) is 3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide is CC(C)(CNc1c(Cl)cncc1Cl)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide?
The InChIKey is KJCROLQBOHQVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl4N3O2S/c1-16(2,8-22-15-13(19)6-21-7-14(15)20)9-23-26(24,25)10-3-4-11(17)12(18)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide?
3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide has a molecular weight of 457.21 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[(3,5-dichloro-4-pyridinyl)amino]-2,2-dimethylpropyl]benzenesulfonamide is sourced from PubChem (CID 134359630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).