2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid

C30H26N2O12S2 — CID 154998605

IUPAC2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc12)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H26N2O12S2/c33-29(34)17-31(45(37,38)19-5-9-25-27(15-19)43-13-11-41-25)23-7-8-24(22-4-2-1-3-21(22)23)32(18-30(35)36)46(39,40)20-6-10-26-28(16-20)44-14-12-42-26/h1-10,15-16H,11-14,17-18H2,(H,33,34)(H,35,36)
InChIKeyZICYTEWSORSQPC-UHFFFAOYSA-N
MW670.67 g/mol
LogP2.94
Rot. Bonds10

About 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid

2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid (PubChem CID 154998605) has the molecular formula C30H26N2O12S2 and a molecular weight of 670.67 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid
PubChem CID154998605
Molecular FormulaC30H26N2O12S2
Molecular Weight670.67 g/mol
Exact Mass670.09
IUPAC Name2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc12)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H26N2O12S2/c33-29(34)17-31(45(37,38)19-5-9-25-27(15-19)43-13-11-41-25)23-7-8-24(22-4-2-1-3-21(22)23)32(18-30(35)36)46(39,40)20-6-10-26-28(16-20)44-14-12-42-26/h1-10,15-16H,11-14,17-18H2,(H,33,34)(H,35,36)
InChIKeyZICYTEWSORSQPC-UHFFFAOYSA-N
XLogP2.94
TPSA186.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.67
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid (CID 154998605) is 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid is O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc12)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid?
The InChIKey is ZICYTEWSORSQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O12S2/c33-29(34)17-31(45(37,38)19-5-9-25-27(15-19)43-13-11-41-25)23-7-8-24(22-4-2-1-3-21(22)23)32(18-30(35)36)46(39,40)20-6-10-26-28(16-20)44-14-12-42-26/h1-10,15-16H,11-14,17-18H2,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid?
2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid has a molecular weight of 670.67 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]naphthalen-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]acetic acid is sourced from PubChem (CID 154998605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).