2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid

C29H25Cl2N3O6S — CID 66992069

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
SMILESCN(C)C(=O)c1cccc(CNC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)c1
InChIInChI=1S/C29H25Cl2N3O6S/c1-33(2)29(38)20-7-3-5-18(11-20)16-32-28(37)26-8-4-6-19-12-23(9-10-25(19)26)34(17-27(35)36)41(39,40)24-14-21(30)13-22(31)15-24/h3-15H,16-17H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyVHOKANWUDKUEAC-UHFFFAOYSA-N
MW614.51 g/mol
LogP5.06
Rot. Bonds9

About 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid (PubChem CID 66992069) has the molecular formula C29H25Cl2N3O6S and a molecular weight of 614.51 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
PubChem CID66992069
Molecular FormulaC29H25Cl2N3O6S
Molecular Weight614.51 g/mol
Exact Mass613.08
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
SMILESCN(C)C(=O)c1cccc(CNC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)c1
InChIInChI=1S/C29H25Cl2N3O6S/c1-33(2)29(38)20-7-3-5-18(11-20)16-32-28(37)26-8-4-6-19-12-23(9-10-25(19)26)34(17-27(35)36)41(39,40)24-14-21(30)13-22(31)15-24/h3-15H,16-17H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyVHOKANWUDKUEAC-UHFFFAOYSA-N
XLogP5.06
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]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
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
2-[[5-[3-(4-carbamoylphenyl)propanoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 58496655
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
tert-butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 70668263
tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002
butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91287521
2-[(3,5-dichlorophenyl)sulfonyl-[3-[methyl(phenyl)carbamoyl]naphthalen-1-yl]amino]acetic acid
CID 58496893
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
4-[[[6-[(3,5-dichlorophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]benzoic acid
CID 70668420
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
CID 66908953
[4-[[[6-[(3,5-dichlorophenyl)sulfonylamino]naphthalene-1-carbonyl]amino]methyl]phenyl]methylcarbamic acid
CID 68972956

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid (CID 66992069) is 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid is CN(C)C(=O)c1cccc(CNC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid?
The InChIKey is VHOKANWUDKUEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O6S/c1-33(2)29(38)20-7-3-5-18(11-20)16-32-28(37)26-8-4-6-19-12-23(9-10-25(19)26)34(17-27(35)36)41(39,40)24-14-21(30)13-22(31)15-24/h3-15H,16-17H2,1-2H3,(H,32,37)(H,35,36).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid has a molecular weight of 614.51 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid is sourced from PubChem (CID 66992069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).