(4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride

C48H45ClN8O8S2 — CID 139057948

About (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride

(4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride (PubChem CID 139057948) has the molecular formula C48H45ClN8O8S2 and a molecular weight of 961.52 g/mol. Its IUPAC name is (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride.

Molecular Properties

• Compound Name: (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride
• PubChem CID: 139057948
• Molecular Formula: C48H45ClN8O8S2
• Molecular Weight: 961.52 g/mol
• Exact Mass: 960.25
• IUPAC Name: (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride
• SMILES: Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)cc1.[Cl-].[NH3+]c1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)cc1
• InChI: InChI=1S/2C24H22N4O4S.ClH/c2*25-19-8-6-17(7-9-19)23(29)27-13-12-18-14-20(10-11-22(18)27)33(31,32)28-15-21(26-24(28)30)16-4-2-1-3-5-16;/h2*1-11,14,21H,12-13,15,25H2,(H,26,30);1H/t2*21-;/m11./s1
• InChIKey: PCRWKMNGHOYEHL-ITEXDBGESA-N
• XLogP: 2.15
• TPSA: 227.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	961.52
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride?

The IUPAC name of (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride (CID 139057948) is (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride.

What is the SMILES notation for (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride?

The canonical SMILES for (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride is Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)cc1.[Cl-].[NH3+]c1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)cc1.

What is the InChIKey of (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride?

The InChIKey is PCRWKMNGHOYEHL-ITEXDBGESA-N. The full InChI is InChI=1S/2C24H22N4O4S.ClH/c2*25-19-8-6-17(7-9-19)23(29)27-13-12-18-14-20(10-11-22(18)27)33(31,32)28-15-21(26-24(28)30)16-4-2-1-3-5-16;/h2*1-11,14,21H,12-13,15,25H2,(H,26,30);1H/t2*21-;/m11./s1.

What are the key properties of (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride?

(4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride has a molecular weight of 961.52 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[[1-(4-aminobenzoyl)-2,3-dihydroindol-5-yl]sulfonyl]-4-phenylimidazolidin-2-one;[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]phenyl]azanium;chloride is sourced from PubChem (CID 139057948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).