5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide

C23H23ClFN3O3S2 — CID 71151824

About 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 71151824) has the molecular formula C23H23ClFN3O3S2 and a molecular weight of 508.04 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
• PubChem CID: 71151824
• Molecular Formula: C23H23ClFN3O3S2
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.09
• IUPAC Name: 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
• SMILES: Cc1c(S(=O)(=O)N[C@H]2CCN(CCCc3noc4cc(F)ccc34)C2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C23H23ClFN3O3S2/c1-14-19-11-15(24)4-7-22(19)32-23(14)33(29,30)27-17-8-10-28(13-17)9-2-3-20-18-6-5-16(25)12-21(18)31-26-20/h4-7,11-12,17,27H,2-3,8-10,13H2,1H3/t17-/m0/s1
• InChIKey: WGODAZRJOWPFQN-KRWDZBQOSA-N
• XLogP: 5.13
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 71151824) is 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)N[C@H]2CCN(CCCc3noc4cc(F)ccc34)C2)sc2ccc(Cl)cc12.

What is the InChIKey of 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide?

The InChIKey is WGODAZRJOWPFQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23ClFN3O3S2/c1-14-19-11-15(24)4-7-22(19)32-23(14)33(29,30)27-17-8-10-28(13-17)9-2-3-20-18-6-5-16(25)12-21(18)31-26-20/h4-7,11-12,17,27H,2-3,8-10,13H2,1H3/t17-/m0/s1.

What are the key properties of 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide?

5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 508.04 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 71151824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).