2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide

C30H35N3O3S — CID 46110245

About 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide

2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide (PubChem CID 46110245) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide
• PubChem CID: 46110245
• Molecular Formula: C30H35N3O3S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide
• SMILES: CCC(C(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)NC2CCCc3ccccc32)c1)c1ccccc1
• InChI: InChI=1S/C30H35N3O3S/c1-2-25(22-11-4-3-5-12-22)30(34)31-24-17-18-28(33-19-8-9-20-33)29(21-24)37(35,36)32-27-16-10-14-23-13-6-7-15-26(23)27/h3-7,11-13,15,17-18,21,25,27,32H,2,8-10,14,16,19-20H2,1H3,(H,31,34)
• InChIKey: MEZRCWGWYBYFRF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide?

The IUPAC name of 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide (CID 46110245) is 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide.

What is the SMILES notation for 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide?

The canonical SMILES for 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide is CCC(C(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)NC2CCCc3ccccc32)c1)c1ccccc1.

What is the InChIKey of 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide?

The InChIKey is MEZRCWGWYBYFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-2-25(22-11-4-3-5-12-22)30(34)31-24-17-18-28(33-19-8-9-20-33)29(21-24)37(35,36)32-27-16-10-14-23-13-6-7-15-26(23)27/h3-7,11-13,15,17-18,21,25,27,32H,2,8-10,14,16,19-20H2,1H3,(H,31,34).

What are the key properties of 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide?

2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide has a molecular weight of 517.70 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 46110245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).