2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate

C22H26Cl3NO4S — CID 147662671

IUPAC2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate
SMILESCCCCCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H26Cl3NO4S/c1-3-4-5-6-21(26-31(28,29)30-15-22(23,24)25)20-13-11-19(12-14-20)18-9-7-17(8-10-18)16(2)27/h7-14,21,26H,3-6,15H2,1-2H3
InChIKeyGLRCIOKUHDZZRI-UHFFFAOYSA-N
MW506.88 g/mol
LogP6.40
Rot. Bonds11

About 2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate

2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate (PubChem CID 147662671) has the molecular formula C22H26Cl3NO4S and a molecular weight of 506.88 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate
PubChem CID147662671
Molecular FormulaC22H26Cl3NO4S
Molecular Weight506.88 g/mol
Exact Mass505.06
IUPAC Name2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate
SMILESCCCCCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H26Cl3NO4S/c1-3-4-5-6-21(26-31(28,29)30-15-22(23,24)25)20-13-11-19(12-14-20)18-9-7-17(8-10-18)16(2)27/h7-14,21,26H,3-6,15H2,1-2H3
InChIKeyGLRCIOKUHDZZRI-UHFFFAOYSA-N
XLogP6.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558
N-[1-(4-acetylphenyl)-5-chloropentyl]pyridine-2-sulfonamide
CID 101456456
methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
CID 88905789
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
CID 124500308
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
1-[4-[4-(1-hydroxypropyl)phenyl]phenyl]ethanone
CID 91137941
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
4-(heptan-2-ylsulfamoyl)benzoic acid
CID 43420676
1-[4-[4-(2-methylpentan-3-yl)phenyl]phenyl]ethanone
CID 70849693
tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate
CID 146165550

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate (CID 147662671) is 2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate is CCCCCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(-c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate?
The InChIKey is GLRCIOKUHDZZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3NO4S/c1-3-4-5-6-21(26-31(28,29)30-15-22(23,24)25)20-13-11-19(12-14-20)18-9-7-17(8-10-18)16(2)27/h7-14,21,26H,3-6,15H2,1-2H3.
What are the key properties of 2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate?
2,2,2-trichloroethyl N-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate has a molecular weight of 506.88 g/mol, XLogP of 6.40, 11 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-[1-[4-(4-acetylphenyl)phenyl]hexyl]sulfamate is sourced from PubChem (CID 147662671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).