2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid

C28H26N2O10S2 — CID 122184788

IUPAC2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1cccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3cccc(OC)c3)c3ccccc23)c1
InChIInChI=1S/C28H26N2O10S2/c1-39-19-7-5-9-21(15-19)41(35,36)29(17-27(31)32)25-13-14-26(24-12-4-3-11-23(24)25)30(18-28(33)34)42(37,38)22-10-6-8-20(16-22)40-2/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyYNVNINGXKVYVIH-UHFFFAOYSA-N
MW614.65 g/mol
LogP3.42
Rot. Bonds12

About 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid

2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid (PubChem CID 122184788) has the molecular formula C28H26N2O10S2 and a molecular weight of 614.65 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid
PubChem CID122184788
Molecular FormulaC28H26N2O10S2
Molecular Weight614.65 g/mol
Exact Mass614.10
IUPAC Name2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1cccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3cccc(OC)c3)c3ccccc23)c1
InChIInChI=1S/C28H26N2O10S2/c1-39-19-7-5-9-21(15-19)41(35,36)29(17-27(31)32)25-13-14-26(24-12-4-3-11-23(24)25)30(18-28(33)34)42(37,38)22-10-6-8-20(16-22)40-2/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyYNVNINGXKVYVIH-UHFFFAOYSA-N
XLogP3.42
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 73330369
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CID 77461035
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CID 164513524
CID 164513524
CID 91885637
CID 91885637
CID 138911332
CID 138911332
CID 139559795
CID 139559795
CID 139559930
CID 139559930
CID 139559931
CID 139559931
CID 154998605
CID 154998605
CID 122184660
CID 122184660
CID 122184785
CID 122184785
CID 122194678
CID 122194678

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid (CID 122184788) is 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid is COc1cccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3cccc(OC)c3)c3ccccc23)c1.
What is the InChIKey of 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is YNVNINGXKVYVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O10S2/c1-39-19-7-5-9-21(15-19)41(35,36)29(17-27(31)32)25-13-14-26(24-12-4-3-11-23(24)25)30(18-28(33)34)42(37,38)22-10-6-8-20(16-22)40-2/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid has a molecular weight of 614.65 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 122184788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).