2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

C32H34N2O8S2 — CID 122184783

IUPAC2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)c(C)c1
InChIInChI=1S/C32H34N2O8S2/c1-19-13-21(3)31(22(4)14-19)43(39,40)33(17-29(35)36)27-11-12-28(26-10-8-7-9-25(26)27)34(18-30(37)38)44(41,42)32-23(5)15-20(2)16-24(32)6/h7-16H,17-18H2,1-6H3,(H,35,36)(H,37,38)
InChIKeySSGZMSYLGMICAH-UHFFFAOYSA-N
MW638.76 g/mol
LogP5.25
Rot. Bonds10

About 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (PubChem CID 122184783) has the molecular formula C32H34N2O8S2 and a molecular weight of 638.76 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
PubChem CID122184783
Molecular FormulaC32H34N2O8S2
Molecular Weight638.76 g/mol
Exact Mass638.18
IUPAC Name2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)c(C)c1
InChIInChI=1S/C32H34N2O8S2/c1-19-13-21(3)31(22(4)14-19)43(39,40)33(17-29(35)36)27-11-12-28(26-10-8-7-9-25(26)27)34(18-30(37)38)44(41,42)32-23(5)15-20(2)16-24(32)6/h7-16H,17-18H2,1-6H3,(H,35,36)(H,37,38)
InChIKeySSGZMSYLGMICAH-UHFFFAOYSA-N
XLogP5.25
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (CID 122184783) is 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)c(C)c1.
What is the InChIKey of 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The InChIKey is SSGZMSYLGMICAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8S2/c1-19-13-21(3)31(22(4)14-19)43(39,40)33(17-29(35)36)27-11-12-28(26-10-8-7-9-25(26)27)34(18-30(37)38)44(41,42)32-23(5)15-20(2)16-24(32)6/h7-16H,17-18H2,1-6H3,(H,35,36)(H,37,38).
What are the key properties of 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid has a molecular weight of 638.76 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 122184783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).