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

C26H22N2O8S2 — CID 122184784

IUPAC2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22N2O8S2/c29-25(30)17-27(37(33,34)19-9-3-1-4-10-19)23-15-16-24(22-14-8-7-13-21(22)23)28(18-26(31)32)38(35,36)20-11-5-2-6-12-20/h1-16H,17-18H2,(H,29,30)(H,31,32)
InChIKeySNLIUNXULFSSAY-UHFFFAOYSA-N
MW554.60 g/mol
LogP3.40
Rot. Bonds10

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

2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (PubChem CID 122184784) has the molecular formula C26H22N2O8S2 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
PubChem CID122184784
Molecular FormulaC26H22N2O8S2
Molecular Weight554.60 g/mol
Exact Mass554.08
IUPAC Name2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22N2O8S2/c29-25(30)17-27(37(33,34)19-9-3-1-4-10-19)23-15-16-24(22-14-8-7-13-21(22)23)28(18-26(31)32)38(35,36)20-11-5-2-6-12-20/h1-16H,17-18H2,(H,29,30)(H,31,32)
InChIKeySNLIUNXULFSSAY-UHFFFAOYSA-N
XLogP3.40
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
CID 122184789
2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 154998115
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 154997964
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
2-(N-(4-aminophenyl)sulfonylanilino)acetic acid
CID 14423402
2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 155007418
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid
CID 155547540
2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetic acid
CID 50892863
2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 167095801

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (CID 122184784) is 2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid is O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
The InChIKey is SNLIUNXULFSSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O8S2/c29-25(30)17-27(37(33,34)19-9-3-1-4-10-19)23-15-16-24(22-14-8-7-13-21(22)23)28(18-26(31)32)38(35,36)20-11-5-2-6-12-20/h1-16H,17-18H2,(H,29,30)(H,31,32).
What are the key properties of 2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid has a molecular weight of 554.60 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 122184784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).