7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid

C18H23NO4S — CID 18979131

IUPAC7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid
SMILESCS(=O)(=O)Nc1c(CCCCCCC(=O)O)ccc2ccccc12
InChIInChI=1S/C18H23NO4S/c1-24(22,23)19-18-15(9-4-2-3-5-11-17(20)21)13-12-14-8-6-7-10-16(14)18/h6-8,10,12-13,19H,2-5,9,11H2,1H3,(H,20,21)
InChIKeyXOFYNGBXHITYPQ-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.79
Rot. Bonds9

About 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid

7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid (PubChem CID 18979131) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid
PubChem CID18979131
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid
SMILESCS(=O)(=O)Nc1c(CCCCCCC(=O)O)ccc2ccccc12
InChIInChI=1S/C18H23NO4S/c1-24(22,23)19-18-15(9-4-2-3-5-11-17(20)21)13-12-14-8-6-7-10-16(14)18/h6-8,10,12-13,19H,2-5,9,11H2,1H3,(H,20,21)
InChIKeyXOFYNGBXHITYPQ-UHFFFAOYSA-N
XLogP3.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid?
The IUPAC name of 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid (CID 18979131) is 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid.
What is the SMILES notation for 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid?
The canonical SMILES for 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid is CS(=O)(=O)Nc1c(CCCCCCC(=O)O)ccc2ccccc12.
What is the InChIKey of 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid?
The InChIKey is XOFYNGBXHITYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-24(22,23)19-18-15(9-4-2-3-5-11-17(20)21)13-12-14-8-6-7-10-16(14)18/h6-8,10,12-13,19H,2-5,9,11H2,1H3,(H,20,21).
What are the key properties of 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid?
7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid has a molecular weight of 349.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(methanesulfonamido)naphthalen-2-yl]heptanoic acid is sourced from PubChem (CID 18979131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).