2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid

C23H22Cl2N2O5S — CID 66908938

IUPAC2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1ccc2cc(C(N)=O)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H22Cl2N2O5S/c1-2-3-4-21(23(29)30)27(33(31,32)20-12-17(24)11-18(25)13-20)19-8-7-14-9-16(22(26)28)6-5-15(14)10-19/h5-13,21H,2-4H2,1H3,(H2,26,28)(H,29,30)
InChIKeyYUISWWZUPIIKER-UHFFFAOYSA-N
MW509.41 g/mol
LogP5.08
Rot. Bonds9

About 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid

2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid (PubChem CID 66908938) has the molecular formula C23H22Cl2N2O5S and a molecular weight of 509.41 g/mol. Its IUPAC name is 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
PubChem CID66908938
Molecular FormulaC23H22Cl2N2O5S
Molecular Weight509.41 g/mol
Exact Mass508.06
IUPAC Name2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1ccc2cc(C(N)=O)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H22Cl2N2O5S/c1-2-3-4-21(23(29)30)27(33(31,32)20-12-17(24)11-18(25)13-20)19-8-7-14-9-16(22(26)28)6-5-15(14)10-19/h5-13,21H,2-4H2,1H3,(H2,26,28)(H,29,30)
InChIKeyYUISWWZUPIIKER-UHFFFAOYSA-N
XLogP5.08
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[(2-acetamidonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66991199
2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66908919
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
CID 66908953
2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid
CID 68586821
2-[[5-[(4-chloropyridine-2-carbonyl)amino]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66991299
2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid
CID 66908914
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055

Frequently Asked Questions

What is the IUPAC name of 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid (CID 66908938) is 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid is CCCCC(C(=O)O)N(c1ccc2cc(C(N)=O)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid?
The InChIKey is YUISWWZUPIIKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5S/c1-2-3-4-21(23(29)30)27(33(31,32)20-12-17(24)11-18(25)13-20)19-8-7-14-9-16(22(26)28)6-5-15(14)10-19/h5-13,21H,2-4H2,1H3,(H2,26,28)(H,29,30).
What are the key properties of 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid?
2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid has a molecular weight of 509.41 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-carbamoylnaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 66908938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).