N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

C23H24FN3O3S2 — CID 162649235

About N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 162649235) has the molecular formula C23H24FN3O3S2 and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
• PubChem CID: 162649235
• Molecular Formula: C23H24FN3O3S2
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.12
• IUPAC Name: N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
• SMILES: Cc1c(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(F)cc12
• InChI: InChI=1S/C23H24FN3O3S2/c1-15-19-13-16(24)8-9-22(19)31-23(15)32(28,29)26-17-10-12-27(14-17)11-4-6-20-18-5-2-3-7-21(18)30-25-20/h2-3,5,7-9,13,17,26H,4,6,10-12,14H2,1H3/t17-/m1/s1
• InChIKey: ITUXAHIEYLTLOX-QGZVFWFLSA-N
• XLogP: 4.48
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?

The IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (CID 162649235) is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

What is the SMILES notation for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?

The canonical SMILES for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(F)cc12.

What is the InChIKey of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?

The InChIKey is ITUXAHIEYLTLOX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24FN3O3S2/c1-15-19-13-16(24)8-9-22(19)31-23(15)32(28,29)26-17-10-12-27(14-17)11-4-6-20-18-5-2-3-7-21(18)30-25-20/h2-3,5,7-9,13,17,26H,4,6,10-12,14H2,1H3/t17-/m1/s1.

What are the key properties of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 473.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 162649235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).