[6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate

C16H21NO4S — CID 58926833

IUPAC[6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate
SMILESCCCC(C)CC1=Cc2ccc(OS(N)(=O)=O)cc2CC1=O
InChIInChI=1S/C16H21NO4S/c1-3-4-11(2)7-14-8-12-5-6-15(21-22(17,19)20)9-13(12)10-16(14)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,17,19,20)
InChIKeyFYKGOCUYABLNEO-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.60
Rot. Bonds6

About [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate

[6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate (PubChem CID 58926833) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate.

Molecular Properties

Compound Name[6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate
PubChem CID58926833
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name[6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate
SMILESCCCC(C)CC1=Cc2ccc(OS(N)(=O)=O)cc2CC1=O
InChIInChI=1S/C16H21NO4S/c1-3-4-11(2)7-14-8-12-5-6-15(21-22(17,19)20)9-13(12)10-16(14)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,17,19,20)
InChIKeyFYKGOCUYABLNEO-UHFFFAOYSA-N
XLogP2.60
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3,7-dimethoxy-1H-naphthalen-2-one
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5-(2-methylpentoxy)-2,3-dihydroinden-1-one
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(11-oxo-8,9,10,12-tetrahydro-7H-chrysen-2-yl) sulfamate
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2-amino-4-(2-methylpentoxy)benzenesulfonamide
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(4-hexadecylphenyl) sulfamate
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[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate
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2-(3-methylhexyl)cyclohexa-2,5-diene-1,4-dione
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2-amino-4-pentan-2-yloxybenzenesulfonamide
CID 102980405
2-hydroxy-4-methoxy-N-methyl-N-pentan-2-ylbenzamide
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CID 71146897

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate?
The IUPAC name of [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate (CID 58926833) is [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate.
What is the SMILES notation for [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate?
The canonical SMILES for [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate is CCCC(C)CC1=Cc2ccc(OS(N)(=O)=O)cc2CC1=O.
What is the InChIKey of [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate?
The InChIKey is FYKGOCUYABLNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-4-11(2)7-14-8-12-5-6-15(21-22(17,19)20)9-13(12)10-16(14)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,17,19,20).
What are the key properties of [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate?
[6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate has a molecular weight of 323.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylpentyl)-7-oxo-8H-naphthalen-2-yl] sulfamate is sourced from PubChem (CID 58926833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).