2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid

C26H20Cl2N2O5S — CID 58496893

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid
SMILESCN(C(=O)c1cc(N(CC(=O)O)S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2c1)c1ccccc1
InChIInChI=1S/C26H20Cl2N2O5S/c1-29(21-8-3-2-4-9-21)26(33)18-11-17-7-5-6-10-23(17)24(12-18)30(16-25(31)32)36(34,35)22-14-19(27)13-20(28)15-22/h2-15H,16H2,1H3,(H,31,32)
InChIKeyKWNTYXGQTHYSQJ-UHFFFAOYSA-N
MW543.43 g/mol
LogP5.70
Rot. Bonds7

About 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid (PubChem CID 58496893) has the molecular formula C26H20Cl2N2O5S and a molecular weight of 543.43 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid
PubChem CID58496893
Molecular FormulaC26H20Cl2N2O5S
Molecular Weight543.43 g/mol
Exact Mass542.05
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid
SMILESCN(C(=O)c1cc(N(CC(=O)O)S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2c1)c1ccccc1
InChIInChI=1S/C26H20Cl2N2O5S/c1-29(21-8-3-2-4-9-21)26(33)18-11-17-7-5-6-10-23(17)24(12-18)30(16-25(31)32)36(34,35)22-14-19(27)13-20(28)15-22/h2-15H,16H2,1H3,(H,31,32)
InChIKeyKWNTYXGQTHYSQJ-UHFFFAOYSA-N
XLogP5.70
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
CID 66992069
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 68972193
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate
CID 58496836
2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 58496655
2-[(3,5-dichlorophenyl)sulfonyl-(1-naphthalen-2-ylindol-5-yl)amino]acetic acid
CID 59277445
2-(5-chloro-2-methoxy-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100532770
2-(3-chloro-2-methyl-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100533072
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59334956
tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid (CID 58496893) is 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid is CN(C(=O)c1cc(N(CC(=O)O)S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2c1)c1ccccc1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid?
The InChIKey is KWNTYXGQTHYSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O5S/c1-29(21-8-3-2-4-9-21)26(33)18-11-17-7-5-6-10-23(17)24(12-18)30(16-25(31)32)36(34,35)22-14-19(27)13-20(28)15-22/h2-15H,16H2,1H3,(H,31,32).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid has a molecular weight of 543.43 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 58496893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).