1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea

C12H13F6N3O3S — CID 11646849

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea
SMILESCc1cccc(S(=O)(=O)NNC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6N3O3S/c1-7-4-3-5-8(6-7)25(23,24)21-20-9(22)19-10(2,11(13,14)15)12(16,17)18/h3-6,21H,1-2H3,(H2,19,20,22)
InChIKeyIVHPVIHCXAAOIT-UHFFFAOYSA-N
MW393.31 g/mol
LogP2.37
Rot. Bonds4

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea (PubChem CID 11646849) has the molecular formula C12H13F6N3O3S and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea
PubChem CID11646849
Molecular FormulaC12H13F6N3O3S
Molecular Weight393.31 g/mol
Exact Mass393.06
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea
SMILESCc1cccc(S(=O)(=O)NNC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6N3O3S/c1-7-4-3-5-8(6-7)25(23,24)21-20-9(22)19-10(2,11(13,14)15)12(16,17)18/h3-6,21H,1-2H3,(H2,19,20,22)
InChIKeyIVHPVIHCXAAOIT-UHFFFAOYSA-N
XLogP2.37
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 11718604
N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide
CID 162590489
N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]benzenesulfonohydrazide
CID 147257459
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea
CID 11500665
2,2-dimethyl-N-(3-methylphenyl)sulfonylpropanamide
CID 47130286
(3-methylphenyl)sulfonylurea
CID 46224904
N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146147307
3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid
CID 66001569
methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane
CID 123408730
N-chloro-3-methylbenzenesulfonamide
CID 18672211
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177
N'-(3-fluorophenyl)sulfonyl-2-(3-methylphenoxy)acetohydrazide
CID 8505734

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea (CID 11646849) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea is Cc1cccc(S(=O)(=O)NNC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea?
The InChIKey is IVHPVIHCXAAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N3O3S/c1-7-4-3-5-8(6-7)25(23,24)21-20-9(22)19-10(2,11(13,14)15)12(16,17)18/h3-6,21H,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea has a molecular weight of 393.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea is sourced from PubChem (CID 11646849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).