5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C23H19ClF3N3O3S2 — CID 91033483

About 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 91033483) has the molecular formula C23H19ClF3N3O3S2 and a molecular weight of 542.00 g/mol. Its IUPAC name is 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
• PubChem CID: 91033483
• Molecular Formula: C23H19ClF3N3O3S2
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.05
• IUPAC Name: 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
• SMILES: CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4cccc(C#N)c4)c(Cl)s3)ccc2C(F)(F)F)C1
• InChI: InChI=1S/C23H19ClF3N3O3S2/c1-30-8-7-17(13-30)33-20-10-16(5-6-19(20)23(25,26)27)29-35(31,32)21-11-18(22(24)34-21)15-4-2-3-14(9-15)12-28/h2-6,9-11,17,29H,7-8,13H2,1H3/t17-/m1/s1
• InChIKey: DCISAPNWJCRQBW-QGZVFWFLSA-N
• XLogP: 5.84
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 91033483) is 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4cccc(C#N)c4)c(Cl)s3)ccc2C(F)(F)F)C1.

What is the InChIKey of 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?

The InChIKey is DCISAPNWJCRQBW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S2/c1-30-8-7-17(13-30)33-20-10-16(5-6-19(20)23(25,26)27)29-35(31,32)21-11-18(22(24)34-21)15-4-2-3-14(9-15)12-28/h2-6,9-11,17,29H,7-8,13H2,1H3/t17-/m1/s1.

What are the key properties of 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?

5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 542.00 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 91033483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).