2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid

C23H20Cl2N2O4S — CID 66908919

IUPAC2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1cccc2c(C#N)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N2O4S/c1-2-3-9-22(23(28)29)27(32(30,31)18-12-16(24)11-17(25)13-18)21-10-5-7-19-15(14-26)6-4-8-20(19)21/h4-8,10-13,22H,2-3,9H2,1H3,(H,28,29)
InChIKeyDPIKGLIIHZHRDS-UHFFFAOYSA-N
MW491.40 g/mol
LogP5.86
Rot. Bonds8

About 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid

2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid (PubChem CID 66908919) has the molecular formula C23H20Cl2N2O4S and a molecular weight of 491.40 g/mol. Its IUPAC name is 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
PubChem CID66908919
Molecular FormulaC23H20Cl2N2O4S
Molecular Weight491.40 g/mol
Exact Mass490.05
IUPAC Name2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1cccc2c(C#N)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N2O4S/c1-2-3-9-22(23(28)29)27(32(30,31)18-12-16(24)11-17(25)13-18)21-10-5-7-19-15(14-26)6-4-8-20(19)21/h4-8,10-13,22H,2-3,9H2,1H3,(H,28,29)
InChIKeyDPIKGLIIHZHRDS-UHFFFAOYSA-N
XLogP5.86
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-[(4-chloropyridine-2-carbonyl)amino]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66991299
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
CID 66908953
2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid
CID 66908914
2-[(2-acetamidonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66991199
2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66908938
2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
CID 66908951
2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid
CID 66908824
2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid
CID 66908840
2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
CID 66908899
2-[(3,5-dichlorophenyl)sulfonyl-[6-(3-methyl-1,2,4-oxadiazol-5-yl)naphthalen-2-yl]amino]hexanoic acid
CID 66908798
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123968515

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid (CID 66908919) is 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid is CCCCC(C(=O)O)N(c1cccc2c(C#N)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid?
The InChIKey is DPIKGLIIHZHRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S/c1-2-3-9-22(23(28)29)27(32(30,31)18-12-16(24)11-17(25)13-18)21-10-5-7-19-15(14-26)6-4-8-20(19)21/h4-8,10-13,22H,2-3,9H2,1H3,(H,28,29).
What are the key properties of 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid?
2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid has a molecular weight of 491.40 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 66908919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).