2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid

C32H29Cl2N3O6S — CID 58496710

About 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid (PubChem CID 58496710) has the molecular formula C32H29Cl2N3O6S and a molecular weight of 654.57 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid
• PubChem CID: 58496710
• Molecular Formula: C32H29Cl2N3O6S
• Molecular Weight: 654.57 g/mol
• Exact Mass: 653.12
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid
• SMILES: O=C(O)CN(c1ccc2c(C(=O)CCc3ccccc3C(=O)N3CCNCC3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C32H29Cl2N3O6S/c33-23-17-24(34)19-26(18-23)44(42,43)37(20-31(39)40)25-9-10-27-22(16-25)5-3-7-29(27)30(38)11-8-21-4-1-2-6-28(21)32(41)36-14-12-35-13-15-36/h1-7,9-10,16-19,35H,8,11-15,20H2,(H,39,40)
• InChIKey: UOEUSDQTOILWDU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid (CID 58496710) is 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid is O=C(O)CN(c1ccc2c(C(=O)CCc3ccccc3C(=O)N3CCNCC3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid?

The InChIKey is UOEUSDQTOILWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O6S/c33-23-17-24(34)19-26(18-23)44(42,43)37(20-31(39)40)25-9-10-27-22(16-25)5-3-7-29(27)30(38)11-8-21-4-1-2-6-28(21)32(41)36-14-12-35-13-15-36/h1-7,9-10,16-19,35H,8,11-15,20H2,(H,39,40).

What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid?

2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid has a molecular weight of 654.57 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid is sourced from PubChem (CID 58496710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).