2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid

C28H22N2O10S2 — CID 155007418

About 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid

2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (PubChem CID 155007418) has the molecular formula C28H22N2O10S2 and a molecular weight of 610.62 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
• PubChem CID: 155007418
• Molecular Formula: C28H22N2O10S2
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.07
• IUPAC Name: 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
• SMILES: O=C(O)CN(Sc1ccc2c(c1)OCO2)c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc12
• InChI: InChI=1S/C28H22N2O10S2/c31-27(32)13-29(41-17-5-9-23-25(11-17)39-15-37-23)21-7-8-22(20-4-2-1-3-19(20)21)30(14-28(33)34)42(35,36)18-6-10-24-26(12-18)40-16-38-24/h1-12H,13-16H2,(H,31,32)(H,33,34)
• InChIKey: FOMPLVDZPVZFGC-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?

The IUPAC name of 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (CID 155007418) is 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid.

What is the SMILES notation for 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?

The canonical SMILES for 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid is O=C(O)CN(Sc1ccc2c(c1)OCO2)c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc12.

What is the InChIKey of 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?

The InChIKey is FOMPLVDZPVZFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O10S2/c31-27(32)13-29(41-17-5-9-23-25(11-17)39-15-37-23)21-7-8-22(20-4-2-1-3-19(20)21)30(14-28(33)34)42(35,36)18-6-10-24-26(12-18)40-16-38-24/h1-12H,13-16H2,(H,31,32)(H,33,34).

What are the key properties of 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?

2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid has a molecular weight of 610.62 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 155007418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).