3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide

C22H18Cl3F2N3O3S — CID 59849957

About 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide

3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide (PubChem CID 59849957) has the molecular formula C22H18Cl3F2N3O3S and a molecular weight of 548.83 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 59849957
• Molecular Formula: C22H18Cl3F2N3O3S
• Molecular Weight: 548.83 g/mol
• Exact Mass: 547.01
• IUPAC Name: 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CN2CCC(F)(F)C2)cc1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H18Cl3F2N3O3S/c23-15-9-20(29-34(31,32)17-5-6-18(24)19(25)10-17)21(28-11-15)33-16-3-1-14(2-4-16)12-30-8-7-22(26,27)13-30/h1-6,9-11,29H,7-8,12-13H2
• InChIKey: GYJBQWZLUAZQIJ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.83
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide (CID 59849957) is 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CN2CCC(F)(F)C2)cc1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?

The InChIKey is GYJBQWZLUAZQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F2N3O3S/c23-15-9-20(29-34(31,32)17-5-6-18(24)19(25)10-17)21(28-11-15)33-16-3-1-14(2-4-16)12-30-8-7-22(26,27)13-30/h1-6,9-11,29H,7-8,12-13H2.

What are the key properties of 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?

3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide has a molecular weight of 548.83 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 59849957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).