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

C31H30Cl2N2O5S — CID 66908824

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1ccc2c(C(=O)NC(C)c3ccccc3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H30Cl2N2O5S/c1-3-4-13-29(31(37)38)35(41(39,40)26-18-23(32)17-24(33)19-26)25-14-15-27-22(16-25)11-8-12-28(27)30(36)34-20(2)21-9-6-5-7-10-21/h5-12,14-20,29H,3-4,13H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyACYWBQXANTZAAV-UHFFFAOYSA-N
MW613.56 g/mol
LogP7.48
Rot. Bonds11

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

2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid (PubChem CID 66908824) has the molecular formula C31H30Cl2N2O5S and a molecular weight of 613.56 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid
PubChem CID66908824
Molecular FormulaC31H30Cl2N2O5S
Molecular Weight613.56 g/mol
Exact Mass612.13
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1ccc2c(C(=O)NC(C)c3ccccc3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H30Cl2N2O5S/c1-3-4-13-29(31(37)38)35(41(39,40)26-18-23(32)17-24(33)19-26)25-14-15-27-22(16-25)11-8-12-28(27)30(36)34-20(2)21-9-6-5-7-10-21/h5-12,14-20,29H,3-4,13H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyACYWBQXANTZAAV-UHFFFAOYSA-N
XLogP7.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
CID 66908951
2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66908938
2-[(2-acetamidonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66991199
2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid
CID 66908914
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-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
CID 66908953
2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid
CID 66908840
2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66908919
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
CID 66992069
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylbenzamide
CID 28544473
2,3-dichloro-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]benzamide
CID 112765419

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid (CID 66908824) is 2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid is CCCCC(C(=O)O)N(c1ccc2c(C(=O)NC(C)c3ccccc3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid?
The InChIKey is ACYWBQXANTZAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N2O5S/c1-3-4-13-29(31(37)38)35(41(39,40)26-18-23(32)17-24(33)19-26)25-14-15-27-22(16-25)11-8-12-28(27)30(36)34-20(2)21-9-6-5-7-10-21/h5-12,14-20,29H,3-4,13H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid has a molecular weight of 613.56 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid is sourced from PubChem (CID 66908824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).