2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid

C29H27Cl2N3O5S — CID 66908914

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1cccc2c(C(=O)NCc3ccccn3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H27Cl2N3O5S/c1-2-3-12-27(29(36)37)34(40(38,39)22-16-19(30)15-20(31)17-22)26-13-7-9-23-24(26)10-6-11-25(23)28(35)33-18-21-8-4-5-14-32-21/h4-11,13-17,27H,2-3,12,18H2,1H3,(H,33,35)(H,36,37)
InChIKeyHJAVKYODOONGNQ-UHFFFAOYSA-N
MW600.52 g/mol
LogP6.31
Rot. Bonds11

About 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid (PubChem CID 66908914) has the molecular formula C29H27Cl2N3O5S and a molecular weight of 600.52 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid
PubChem CID66908914
Molecular FormulaC29H27Cl2N3O5S
Molecular Weight600.52 g/mol
Exact Mass599.10
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1cccc2c(C(=O)NCc3ccccn3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H27Cl2N3O5S/c1-2-3-12-27(29(36)37)34(40(38,39)22-16-19(30)15-20(31)17-22)26-13-7-9-23-24(26)10-6-11-25(23)28(35)33-18-21-8-4-5-14-32-21/h4-11,13-17,27H,2-3,12,18H2,1H3,(H,33,35)(H,36,37)
InChIKeyHJAVKYODOONGNQ-UHFFFAOYSA-N
XLogP6.31
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
CID 66908953
2-[benzenesulfonyl(methyl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 126346032
2-[(2-acetamidonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66991199
N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide
CID 59534066
5-[(3,5-dichlorophenyl)sulfanylamino]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 143878899
2,3-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 1247422
2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
CID 66908951
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(pyridin-2-ylmethyl)acetamide
CID 1103836
2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66908938
N-(pyridin-2-ylmethyl)-1-benzothiophene-3-carboxamide
CID 1247032
butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123968515
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(pyridin-2-ylmethyl)acetamide
CID 1160770

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid (CID 66908914) is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid is CCCCC(C(=O)O)N(c1cccc2c(C(=O)NCc3ccccn3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid?
The InChIKey is HJAVKYODOONGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O5S/c1-2-3-12-27(29(36)37)34(40(38,39)22-16-19(30)15-20(31)17-22)26-13-7-9-23-24(26)10-6-11-25(23)28(35)33-18-21-8-4-5-14-32-21/h4-11,13-17,27H,2-3,12,18H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid has a molecular weight of 600.52 g/mol, XLogP of 6.31, 11 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-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid is sourced from PubChem (CID 66908914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).