[(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C27H33Cl2N5O4S — CID 66785936

About [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 66785936) has the molecular formula C27H33Cl2N5O4S and a molecular weight of 594.57 g/mol. Its IUPAC name is [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 66785936
• Molecular Formula: C27H33Cl2N5O4S
• Molecular Weight: 594.57 g/mol
• Exact Mass: 593.16
• IUPAC Name: [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: COCCCn1c(C2CCCN(C(=O)[C@H]3CN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3N)C2)nc2ccccc21
• InChI: InChI=1S/C27H33Cl2N5O4S/c1-38-13-5-12-34-24-8-3-2-7-23(24)31-26(34)18-6-4-11-32(15-18)27(35)20-16-33(17-22(20)30)39(36,37)25-14-19(28)9-10-21(25)29/h2-3,7-10,14,18,20,22H,4-6,11-13,15-17,30H2,1H3/t18?,20-,22?/m0/s1
• InChIKey: GIGZYXPLRNVIMA-JGBTYHIZSA-N
• XLogP: 3.73
• TPSA: 110.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 66785936) is [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is COCCCn1c(C2CCCN(C(=O)[C@H]3CN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3N)C2)nc2ccccc21.

What is the InChIKey of [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is GIGZYXPLRNVIMA-JGBTYHIZSA-N. The full InChI is InChI=1S/C27H33Cl2N5O4S/c1-38-13-5-12-34-24-8-3-2-7-23(24)31-26(34)18-6-4-11-32(15-18)27(35)20-16-33(17-22(20)30)39(36,37)25-14-19(28)9-10-21(25)29/h2-3,7-10,14,18,20,22H,4-6,11-13,15-17,30H2,1H3/t18?,20-,22?/m0/s1.

What are the key properties of [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 594.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-amino-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66785936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).