2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide

C28H36N4O4S2 — CID 134424532

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide (PubChem CID 134424532) has the molecular formula C28H36N4O4S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide
• PubChem CID: 134424532
• Molecular Formula: C28H36N4O4S2
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide
• SMILES: CNc1cc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN3CC[C@H](O)C3)s2)ccc1OC(C)C
• InChI: InChI=1S/C28H36N4O4S2/c1-18(2)36-26-10-7-19(15-25(26)29-3)28-30-16-27(37-28)23-6-4-5-22-21(23)8-9-24(22)31-38(34,35)14-13-32-12-11-20(33)17-32/h4-7,10,15-16,18,20,24,29,31,33H,8-9,11-14,17H2,1-3H3/t20-,24-/m0/s1
• InChIKey: UYCYSCIDQAOKJR-RDPSFJRHSA-N
• XLogP: 4.28
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide?

The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide (CID 134424532) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide.

What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide?

The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide is CNc1cc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN3CC[C@H](O)C3)s2)ccc1OC(C)C.

What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide?

The InChIKey is UYCYSCIDQAOKJR-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H36N4O4S2/c1-18(2)36-26-10-7-19(15-25(26)29-3)28-30-16-27(37-28)23-6-4-5-22-21(23)8-9-24(22)31-38(34,35)14-13-32-12-11-20(33)17-32/h4-7,10,15-16,18,20,24,29,31,33H,8-9,11-14,17H2,1-3H3/t20-,24-/m0/s1.

What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide?

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide has a molecular weight of 556.75 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide is sourced from PubChem (CID 134424532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).