N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide

C27H27ClF2N2O4S — CID 70328638

About N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 70328638) has the molecular formula C27H27ClF2N2O4S and a molecular weight of 549.04 g/mol. Its IUPAC name is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide
• PubChem CID: 70328638
• Molecular Formula: C27H27ClF2N2O4S
• Molecular Weight: 549.04 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide
• SMILES: CC1Oc2ccc(S(=O)(=O)N(CCN3CCCC3)c3ccc(Cl)cc3Cc3c(F)cccc3F)cc2O1
• InChI: InChI=1S/C27H27ClF2N2O4S/c1-18-35-26-10-8-21(17-27(26)36-18)37(33,34)32(14-13-31-11-2-3-12-31)25-9-7-20(28)15-19(25)16-22-23(29)5-4-6-24(22)30/h4-10,15,17-18H,2-3,11-14,16H2,1H3
• InChIKey: NWZKFFNQYQTAHT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.04
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide?

The IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide (CID 70328638) is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide.

What is the SMILES notation for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide?

The canonical SMILES for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide is CC1Oc2ccc(S(=O)(=O)N(CCN3CCCC3)c3ccc(Cl)cc3Cc3c(F)cccc3F)cc2O1.

What is the InChIKey of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide?

The InChIKey is NWZKFFNQYQTAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N2O4S/c1-18-35-26-10-8-21(17-27(26)36-18)37(33,34)32(14-13-31-11-2-3-12-31)25-9-7-20(28)15-19(25)16-22-23(29)5-4-6-24(22)30/h4-10,15,17-18H,2-3,11-14,16H2,1H3.

What are the key properties of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide?

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 549.04 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 70328638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).