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

C23H25N3O3S2 — CID 162650168

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

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 162650168) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-methyl-1-benzothiophene-2-sulfonamide
• PubChem CID: 162650168
• Molecular Formula: C23H25N3O3S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.13
• IUPAC Name: N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-methyl-1-benzothiophene-2-sulfonamide
• SMILES: Cc1ccc2sc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)cc2c1
• InChI: InChI=1S/C23H25N3O3S2/c1-16-8-9-22-17(13-16)14-23(30-22)31(27,28)25-18-10-12-26(15-18)11-4-6-20-19-5-2-3-7-21(19)29-24-20/h2-3,5,7-9,13-14,18,25H,4,6,10-12,15H2,1H3/t18-/m1/s1
• InChIKey: JWFVGFMQWYTGRI-GOSISDBHSA-N
• XLogP: 4.34
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	4.34
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-methyl-1-benzothiophene-2-sulfonamide?

The IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-methyl-1-benzothiophene-2-sulfonamide (CID 162650168) is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-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-methyl-1-benzothiophene-2-sulfonamide?

The canonical SMILES for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-methyl-1-benzothiophene-2-sulfonamide is Cc1ccc2sc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)cc2c1.

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

The InChIKey is JWFVGFMQWYTGRI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-16-8-9-22-17(13-16)14-23(30-22)31(27,28)25-18-10-12-26(15-18)11-4-6-20-19-5-2-3-7-21(19)29-24-20/h2-3,5,7-9,13-14,18,25H,4,6,10-12,15H2,1H3/t18-/m1/s1.

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

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 455.61 g/mol, XLogP of 4.34, 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-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 162650168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).