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

C12H13F6N3O3S — CID 87429684

IUPAC1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea
SMILESCc1ccccc1S(=O)(=O)NN(C(N)=O)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C12H13F6N3O3S/c1-7-5-3-4-6-8(7)25(23,24)20-21(9(19)22)12(17,18)10(2,13)11(14,15)16/h3-6,20H,1-2H3,(H2,19,22)
InChIKeyBKXLXDPKXAXIBX-UHFFFAOYSA-N
MW393.31 g/mol
LogP2.45
Rot. Bonds5

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

1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea (PubChem CID 87429684) has the molecular formula C12H13F6N3O3S and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea.

Molecular Properties

Compound Name1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea
PubChem CID87429684
Molecular FormulaC12H13F6N3O3S
Molecular Weight393.31 g/mol
Exact Mass393.06
IUPAC Name1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea
SMILESCc1ccccc1S(=O)(=O)NN(C(N)=O)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C12H13F6N3O3S/c1-7-5-3-4-6-8(7)25(23,24)20-21(9(19)22)12(17,18)10(2,13)11(14,15)16/h3-6,20H,1-2H3,(H2,19,22)
InChIKeyBKXLXDPKXAXIBX-UHFFFAOYSA-N
XLogP2.45
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)sulfonylurea
CID 20975378
cyclobutane;(2-methylphenyl)sulfonylurea
CID 20975377
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate
CID 2330840
2-[(2-methylphenyl)sulfonylamino]ethylurea
CID 83118355
2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide
CID 135309655
2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
CID 174395609
N-(1-amino-4,4-dimethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 106357503
2-methyl-N-[[(2-methylphenyl)sulfonylamino]disulfanyl]benzenesulfonamide
CID 88610008
4-fluoro-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 63000199
3-[(2-methylphenyl)sulfonylamino]benzamide
CID 63000187
2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
CID 125486356
3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 36591659

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea?
The IUPAC name of 1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea (CID 87429684) is 1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea.
What is the SMILES notation for 1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea?
The canonical SMILES for 1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea is Cc1ccccc1S(=O)(=O)NN(C(N)=O)C(F)(F)C(C)(F)C(F)(F)F.
What is the InChIKey of 1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea?
The InChIKey is BKXLXDPKXAXIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N3O3S/c1-7-5-3-4-6-8(7)25(23,24)20-21(9(19)22)12(17,18)10(2,13)11(14,15)16/h3-6,20H,1-2H3,(H2,19,22).
What are the key properties of 1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea?
1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea has a molecular weight of 393.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)-1-[(2-methylphenyl)sulfonylamino]urea is sourced from PubChem (CID 87429684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).