2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate

C19H18Cl5NO3S — CID 138531910

IUPAC2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate
SMILESCN([C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)S(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl5NO3S/c1-25(29(26,27)28-11-19(22,23)24)18-9-7-13(14-4-2-3-5-15(14)18)12-6-8-16(20)17(21)10-12/h2-6,8,10,13,18H,7,9,11H2,1H3/t13-,18-/m0/s1
InChIKeyWZCGPJDFCTXAND-UGSOOPFHSA-N
MW517.69 g/mol
LogP6.52
Rot. Bonds5

About 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate

2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate (PubChem CID 138531910) has the molecular formula C19H18Cl5NO3S and a molecular weight of 517.69 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate
PubChem CID138531910
Molecular FormulaC19H18Cl5NO3S
Molecular Weight517.69 g/mol
Exact Mass514.95
IUPAC Name2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate
SMILESCN([C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)S(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl5NO3S/c1-25(29(26,27)28-11-19(22,23)24)18-9-7-13(14-4-2-3-5-15(14)18)12-6-8-16(20)17(21)10-12/h2-6,8,10,13,18H,7,9,11H2,1H3/t13-,18-/m0/s1
InChIKeyWZCGPJDFCTXAND-UGSOOPFHSA-N
XLogP6.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate (CID 138531910) is 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate is CN([C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)S(=O)(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate?
The InChIKey is WZCGPJDFCTXAND-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H18Cl5NO3S/c1-25(29(26,27)28-11-19(22,23)24)18-9-7-13(14-4-2-3-5-15(14)18)12-6-8-16(20)17(21)10-12/h2-6,8,10,13,18H,7,9,11H2,1H3/t13-,18-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate?
2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate has a molecular weight of 517.69 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylsulfamate is sourced from PubChem (CID 138531910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).