8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid

C25H30N2O4S — CID 54475014

IUPAC8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid
SMILESO=C(O)CCCC(CCCNS(=O)(=O)c1ccc2ccccc2c1)CCc1cccnc1
InChIInChI=1S/C25H30N2O4S/c28-25(29)11-3-6-20(12-13-21-8-4-16-26-19-21)7-5-17-27-32(30,31)24-15-14-22-9-1-2-10-23(22)18-24/h1-2,4,8-10,14-16,18-20,27H,3,5-7,11-13,17H2,(H,28,29)
InChIKeyXKYJSPTUSXHKME-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.80
Rot. Bonds13

About 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid

8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid (PubChem CID 54475014) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid.

Molecular Properties

Compound Name8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid
PubChem CID54475014
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid
SMILESO=C(O)CCCC(CCCNS(=O)(=O)c1ccc2ccccc2c1)CCc1cccnc1
InChIInChI=1S/C25H30N2O4S/c28-25(29)11-3-6-20(12-13-21-8-4-16-26-19-21)7-5-17-27-32(30,31)24-15-14-22-9-1-2-10-23(22)18-24/h1-2,4,8-10,14-16,18-20,27H,3,5-7,11-13,17H2,(H,28,29)
InChIKeyXKYJSPTUSXHKME-UHFFFAOYSA-N
XLogP4.80
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-imidazol-1-ylpropyl)-8-(naphthalen-2-ylsulfonylamino)octanoic acid
CID 19874767
8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid
CID 19874790
3-(naphthalen-2-ylsulfonylamino)-N-(4-phenylbutan-2-yl)propanamide
CID 46522158
6-[(4-methoxyphenyl)sulfonylamino]-2-(3-pyridin-3-ylpropyl)hexanoic acid
CID 10319970
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
4-propan-2-yl-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110400290
8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10321764
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
N-(3-benzylsulfonylpropyl)naphthalene-2-sulfonamide
CID 55663765
N-(3-hydroxy-3-phenylpropyl)naphthalene-2-sulfonamide
CID 90499632
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513
3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
CID 57232810

Frequently Asked Questions

What is the IUPAC name of 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid?
The IUPAC name of 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid (CID 54475014) is 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid.
What is the SMILES notation for 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid?
The canonical SMILES for 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid is O=C(O)CCCC(CCCNS(=O)(=O)c1ccc2ccccc2c1)CCc1cccnc1.
What is the InChIKey of 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid?
The InChIKey is XKYJSPTUSXHKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c28-25(29)11-3-6-20(12-13-21-8-4-16-26-19-21)7-5-17-27-32(30,31)24-15-14-22-9-1-2-10-23(22)18-24/h1-2,4,8-10,14-16,18-20,27H,3,5-7,11-13,17H2,(H,28,29).
What are the key properties of 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid?
8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid has a molecular weight of 454.59 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid is sourced from PubChem (CID 54475014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).