N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide

C28H26BrN3O6S — CID 68958338

About N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide

N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide (PubChem CID 68958338) has the molecular formula C28H26BrN3O6S and a molecular weight of 612.50 g/mol. Its IUPAC name is N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• PubChem CID: 68958338
• Molecular Formula: C28H26BrN3O6S
• Molecular Weight: 612.50 g/mol
• Exact Mass: 611.07
• IUPAC Name: N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• SMILES: O=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccccc1)c1cccc(Br)c1
• InChI: InChI=1S/C28H26BrN3O6S/c29-20-6-4-5-19(16-20)27(35)30-23(15-18-9-11-21(33)12-10-18)28(36)31-14-13-24-26(31)25(34)17-32(24)39(37,38)22-7-2-1-3-8-22/h1-12,16,23-24,26,33H,13-15,17H2,(H,30,35)
• InChIKey: CGSNDHMVHUTGFZ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.50
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The IUPAC name of N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide (CID 68958338) is N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

What is the SMILES notation for N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The canonical SMILES for N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide is O=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccccc1)c1cccc(Br)c1.

What is the InChIKey of N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The InChIKey is CGSNDHMVHUTGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O6S/c29-20-6-4-5-19(16-20)27(35)30-23(15-18-9-11-21(33)12-10-18)28(36)31-14-13-24-26(31)25(34)17-32(24)39(37,38)22-7-2-1-3-8-22/h1-12,16,23-24,26,33H,13-15,17H2,(H,30,35).

What are the key properties of N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide has a molecular weight of 612.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(benzenesulfonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide is sourced from PubChem (CID 68958338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).