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

C22H23N3O3S2 — CID 162661196

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

N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 162661196) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
• PubChem CID: 162661196
• Molecular Formula: C22H23N3O3S2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.12
• IUPAC Name: N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
• SMILES: O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2s1
• InChI: InChI=1S/C22H23N3O3S2/c26-30(27,22-14-16-6-1-4-10-21(16)29-22)24-17-11-13-25(15-17)12-5-8-19-18-7-2-3-9-20(18)28-23-19/h1-4,6-7,9-10,14,17,24H,5,8,11-13,15H2/t17-/m0/s1
• InChIKey: HEEFMGUIOXQXAL-KRWDZBQOSA-N
• XLogP: 4.03
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 162661196) is N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

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

The canonical SMILES for N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2s1.

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

The InChIKey is HEEFMGUIOXQXAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c26-30(27,22-14-16-6-1-4-10-21(16)29-22)24-17-11-13-25(15-17)12-5-8-19-18-7-2-3-9-20(18)28-23-19/h1-4,6-7,9-10,14,17,24H,5,8,11-13,15H2/t17-/m0/s1.

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

N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 441.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 162661196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).