[3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate

C17H21NO5S — CID 86617345

IUPAC[3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate
SMILESCOc1ccc2cccc(C(CNC(C)=O)COS(C)(=O)=O)c2c1
InChIInChI=1S/C17H21NO5S/c1-12(19)18-10-14(11-23-24(3,20)21)16-6-4-5-13-7-8-15(22-2)9-17(13)16/h4-9,14H,10-11H2,1-3H3,(H,18,19)
InChIKeyWYFUOSGXHFBNIC-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.04
Rot. Bonds7

About [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate

[3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate (PubChem CID 86617345) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate
PubChem CID86617345
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name[3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate
SMILESCOc1ccc2cccc(C(CNC(C)=O)COS(C)(=O)=O)c2c1
InChIInChI=1S/C17H21NO5S/c1-12(19)18-10-14(11-23-24(3,20)21)16-6-4-5-13-7-8-15(22-2)9-17(13)16/h4-9,14H,10-11H2,1-3H3,(H,18,19)
InChIKeyWYFUOSGXHFBNIC-UHFFFAOYSA-N
XLogP2.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(7-methoxynaphthalen-1-yl)-3-sulfanylpropyl]acetamide
CID 72702442
N-[1,1,2,2-tetradeuterio-2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 25174420
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;sulfuric acid
CID 71529133
methanol;N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 174597749
N-[3-(7-methoxynaphthalen-1-yl)propyl]acetamide
CID 10220759
N-[2-(7-methoxynaphthalen-1-yl)-2-oxoethyl]acetamide
CID 44541672
3-(7-methoxynaphthalen-1-yl)heptanamide
CID 57192600
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;propanedioic acid
CID 71477284
3-(7-methoxynaphthalen-1-yl)octanamide
CID 57205091
2-(7-methoxynaphthalen-1-yl)butanamide
CID 57299738
3-(7-methoxynaphthalen-1-yl)butanamide
CID 57236760

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate?
The IUPAC name of [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate (CID 86617345) is [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate.
What is the SMILES notation for [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate?
The canonical SMILES for [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate is COc1ccc2cccc(C(CNC(C)=O)COS(C)(=O)=O)c2c1.
What is the InChIKey of [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate?
The InChIKey is WYFUOSGXHFBNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-12(19)18-10-14(11-23-24(3,20)21)16-6-4-5-13-7-8-15(22-2)9-17(13)16/h4-9,14H,10-11H2,1-3H3,(H,18,19).
What are the key properties of [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate?
[3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate has a molecular weight of 351.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-2-(7-methoxynaphthalen-1-yl)propyl] methanesulfonate is sourced from PubChem (CID 86617345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).