N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide

C35H38F2N2O4S — CID 135176166

About N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide

N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide (PubChem CID 135176166) has the molecular formula C35H38F2N2O4S and a molecular weight of 620.76 g/mol. Its IUPAC name is N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide
• PubChem CID: 135176166
• Molecular Formula: C35H38F2N2O4S
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.25
• IUPAC Name: N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide
• SMILES: CCC1CCC(C)N1C(=O)C(NS(=O)(=O)c1ccc2cc(OC(C)C)ccc2c1)C(F)(F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C35H38F2N2O4S/c1-5-30-18-11-24(4)39(30)34(40)33(35(36,37)29-16-12-26(13-17-29)25-9-7-6-8-10-25)38-44(41,42)32-20-15-27-21-31(43-23(2)3)19-14-28(27)22-32/h6-10,12-17,19-24,30,33,38H,5,11,18H2,1-4H3
• InChIKey: ZROLPTPMYBMHHB-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide?

The IUPAC name of N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide (CID 135176166) is N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide.

What is the SMILES notation for N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide?

The canonical SMILES for N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide is CCC1CCC(C)N1C(=O)C(NS(=O)(=O)c1ccc2cc(OC(C)C)ccc2c1)C(F)(F)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide?

The InChIKey is ZROLPTPMYBMHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N2O4S/c1-5-30-18-11-24(4)39(30)34(40)33(35(36,37)29-16-12-26(13-17-29)25-9-7-6-8-10-25)38-44(41,42)32-20-15-27-21-31(43-23(2)3)19-14-28(27)22-32/h6-10,12-17,19-24,30,33,38H,5,11,18H2,1-4H3.

What are the key properties of N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide?

N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide has a molecular weight of 620.76 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 135176166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).