2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate

C13H16Cl3NO4S — CID 24761683

IUPAC2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate
SMILESCOc1ccc2c(c1)CCCC2NS(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3NO4S/c1-20-10-5-6-11-9(7-10)3-2-4-12(11)17-22(18,19)21-8-13(14,15)16/h5-7,12,17H,2-4,8H2,1H3
InChIKeyHZWFFHACBYVHEH-UHFFFAOYSA-N
MW388.70 g/mol
LogP3.29
Rot. Bonds5

About 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate

2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate (PubChem CID 24761683) has the molecular formula C13H16Cl3NO4S and a molecular weight of 388.70 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate
PubChem CID24761683
Molecular FormulaC13H16Cl3NO4S
Molecular Weight388.70 g/mol
Exact Mass386.99
IUPAC Name2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate
SMILESCOc1ccc2c(c1)CCCC2NS(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3NO4S/c1-20-10-5-6-11-9(7-10)3-2-4-12(11)17-22(18,19)21-8-13(14,15)16/h5-7,12,17H,2-4,8H2,1H3
InChIKeyHZWFFHACBYVHEH-UHFFFAOYSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.70
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanesulfonamide
CID 78319340
6-methoxy-N-(2-methoxy-2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115728733
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 43206577
2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 3016750
N-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,2-dimethylpropanamide
CID 98004897
4-methoxy-N-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dimethylbenzenesulfonamide
CID 100753581
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2,2-dimethylpropan-1-ol
CID 115359037
N-butan-2-yl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43190307
4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3,3-dimethylbutan-1-ol
CID 103787626
3-[[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]pentan-3-ol
CID 65105549
N'-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonohydrazide
CID 124639032
(2S)-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbutan-1-ol
CID 79253979

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate (CID 24761683) is 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate is COc1ccc2c(c1)CCCC2NS(=O)(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate?
The InChIKey is HZWFFHACBYVHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO4S/c1-20-10-5-6-11-9(7-10)3-2-4-12(11)17-22(18,19)21-8-13(14,15)16/h5-7,12,17H,2-4,8H2,1H3.
What are the key properties of 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate?
2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate has a molecular weight of 388.70 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate is sourced from PubChem (CID 24761683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).