2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid

C29H28N2O6S — CID 154584168

IUPAC2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(N)=O)c2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)c(C)c1
InChIInChI=1S/C29H28N2O6S/c1-18-15-19(2)28(20(3)16-18)38(35,36)31(17-26(30)32)24-13-14-25(23-12-8-7-11-22(23)24)37-27(29(33)34)21-9-5-4-6-10-21/h4-16,27H,17H2,1-3H3,(H2,30,32)(H,33,34)
InChIKeyOAKKPBRXIKFOIR-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.65
Rot. Bonds9

About 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid

2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid (PubChem CID 154584168) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid
PubChem CID154584168
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(N)=O)c2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)c(C)c1
InChIInChI=1S/C29H28N2O6S/c1-18-15-19(2)28(20(3)16-18)38(35,36)31(17-26(30)32)24-13-14-25(23-12-8-7-11-22(23)24)37-27(29(33)34)21-9-5-4-6-10-21/h4-16,27H,17H2,1-3H3,(H2,30,32)(H,33,34)
InChIKeyOAKKPBRXIKFOIR-UHFFFAOYSA-N
XLogP4.65
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid with MolForge

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Related Compounds

2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid
CID 154584182
methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate
CID 135315491
lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide
CID 167637845
(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
CID 155536779
2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 107435837
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy(phenyl)methyl]anilino]acetamide
CID 58941377
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
[(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate
CID 101095662
2-(2,4,6-trimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50891881
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide
CID 177380626
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1102414
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid?
The IUPAC name of 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid (CID 154584168) is 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid?
The canonical SMILES for 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid is Cc1cc(C)c(S(=O)(=O)N(CC(N)=O)c2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)c(C)c1.
What is the InChIKey of 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid?
The InChIKey is OAKKPBRXIKFOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-18-15-19(2)28(20(3)16-18)38(35,36)31(17-26(30)32)24-13-14-25(23-12-8-7-11-22(23)24)37-27(29(33)34)21-9-5-4-6-10-21/h4-16,27H,17H2,1-3H3,(H2,30,32)(H,33,34).
What are the key properties of 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid?
2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid has a molecular weight of 532.62 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid is sourced from PubChem (CID 154584168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).