2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid

C28H22Cl2N2O6S — CID 58496655

IUPAC2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
SMILESNC(=O)c1ccc(CCC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)cc1
InChIInChI=1S/C28H22Cl2N2O6S/c29-20-13-21(30)15-23(14-20)39(37,38)32(16-27(34)35)22-9-10-24-19(12-22)2-1-3-25(24)26(33)11-6-17-4-7-18(8-5-17)28(31)36/h1-5,7-10,12-15H,6,11,16H2,(H2,31,36)(H,34,35)
InChIKeyJLSUIJCMTDNONH-UHFFFAOYSA-N
MW585.47 g/mol
LogP5.34
Rot. Bonds10

About 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid

2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid (PubChem CID 58496655) has the molecular formula C28H22Cl2N2O6S and a molecular weight of 585.47 g/mol. Its IUPAC name is 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
PubChem CID58496655
Molecular FormulaC28H22Cl2N2O6S
Molecular Weight585.47 g/mol
Exact Mass584.06
IUPAC Name2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
SMILESNC(=O)c1ccc(CCC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)cc1
InChIInChI=1S/C28H22Cl2N2O6S/c29-20-13-21(30)15-23(14-20)39(37,38)32(16-27(34)35)22-9-10-24-19(12-22)2-1-3-25(24)26(33)11-6-17-4-7-18(8-5-17)28(31)36/h1-5,7-10,12-15H,6,11,16H2,(H2,31,36)(H,34,35)
InChIKeyJLSUIJCMTDNONH-UHFFFAOYSA-N
XLogP5.34
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid with MolForge

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Related Compounds

2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 68972193
2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-[2-(piperazine-1-carbonyl)phenyl]propanoyl]naphthalen-2-yl]amino]acetic acid
CID 58496710
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
CID 66992069
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate
CID 58496834
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
2-[(3,5-dichlorophenyl)sulfonyl-(1-naphthalen-2-ylindol-5-yl)amino]acetic acid
CID 59277445
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid
CID 58496893

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid (CID 58496655) is 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid is NC(=O)c1ccc(CCC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)cc1.
What is the InChIKey of 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The InChIKey is JLSUIJCMTDNONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O6S/c29-20-13-21(30)15-23(14-20)39(37,38)32(16-27(34)35)22-9-10-24-19(12-22)2-1-3-25(24)26(33)11-6-17-4-7-18(8-5-17)28(31)36/h1-5,7-10,12-15H,6,11,16H2,(H2,31,36)(H,34,35).
What are the key properties of 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid has a molecular weight of 585.47 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 58496655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).