2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid

C34H24Br2N2O8S2 — CID 154998115

IUPAC2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(Br)c3ccccc23)c2ccccc12)S(=O)(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C34H24Br2N2O8S2/c35-27-13-17-31(25-11-5-1-7-21(25)27)47(43,44)37(19-33(39)40)29-15-16-30(24-10-4-3-9-23(24)29)38(20-34(41)42)48(45,46)32-18-14-28(36)22-8-2-6-12-26(22)32/h1-18H,19-20H2,(H,39,40)(H,41,42)
InChIKeyXSVORKUEXPNBKI-UHFFFAOYSA-N
MW812.51 g/mol
LogP7.23
Rot. Bonds10

About 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid

2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (PubChem CID 154998115) has the molecular formula C34H24Br2N2O8S2 and a molecular weight of 812.51 g/mol. Its IUPAC name is 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
PubChem CID154998115
Molecular FormulaC34H24Br2N2O8S2
Molecular Weight812.51 g/mol
Exact Mass809.93
IUPAC Name2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(Br)c3ccccc23)c2ccccc12)S(=O)(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C34H24Br2N2O8S2/c35-27-13-17-31(25-11-5-1-7-21(25)27)47(43,44)37(19-33(39)40)29-15-16-30(24-10-4-3-9-23(24)29)38(20-34(41)42)48(45,46)32-18-14-28(36)22-8-2-6-12-26(22)32/h1-18H,19-20H2,(H,39,40)(H,41,42)
InChIKeyXSVORKUEXPNBKI-UHFFFAOYSA-N
XLogP7.23
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.51
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 154997964
2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid
CID 23422690
2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
CID 122184789
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate
CID 154998105
(4-bromonaphthalen-1-yl)-tert-butylcarbamic acid
CID 67451727
2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid
CID 847773
4-bromonaphthalene-1-sulfonyl chloride
CID 2757076
2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid
CID 154653354
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 155007418
2-(N-(2-chlorophenyl)sulfonylanilino)acetic acid
CID 1486714

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (CID 154998115) is 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid is O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(Br)c3ccccc23)c2ccccc12)S(=O)(=O)c1ccc(Br)c2ccccc12.
What is the InChIKey of 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
The InChIKey is XSVORKUEXPNBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Br2N2O8S2/c35-27-13-17-31(25-11-5-1-7-21(25)27)47(43,44)37(19-33(39)40)29-15-16-30(24-10-4-3-9-23(24)29)38(20-34(41)42)48(45,46)32-18-14-28(36)22-8-2-6-12-26(22)32/h1-18H,19-20H2,(H,39,40)(H,41,42).
What are the key properties of 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid has a molecular weight of 812.51 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 154998115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).