N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

C19H18F3N3O4S2 — CID 10116281

About N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 10116281) has the molecular formula C19H18F3N3O4S2 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• PubChem CID: 10116281
• Molecular Formula: C19H18F3N3O4S2
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.07
• IUPAC Name: N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• SMILES: CN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc(-c4ccon4)s3)ccc2C(F)(F)F)C1
• InChI: InChI=1S/C19H18F3N3O4S2/c1-25-8-6-13(11-25)29-16-10-12(2-3-14(16)19(20,21)22)24-31(26,27)18-5-4-17(30-18)15-7-9-28-23-15/h2-5,7,9-10,13,24H,6,8,11H2,1H3/t13-/m0/s1
• InChIKey: KZSBHGFKQLOBTI-ZDUSSCGKSA-N
• XLogP: 4.31
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 10116281) is N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

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

The canonical SMILES for N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is CN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc(-c4ccon4)s3)ccc2C(F)(F)F)C1.

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

The InChIKey is KZSBHGFKQLOBTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F3N3O4S2/c1-25-8-6-13(11-25)29-16-10-12(2-3-14(16)19(20,21)22)24-31(26,27)18-5-4-17(30-18)15-7-9-28-23-15/h2-5,7,9-10,13,24H,6,8,11H2,1H3/t13-/m0/s1.

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

N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 473.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 10116281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).