1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

C11H9F8N3O3S — CID 11718604

IUPAC1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(NC(=O)NNS(=O)(=O)c1c(F)cccc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F8N3O3S/c1-9(10(14,15)16,11(17,18)19)20-8(23)21-22-26(24,25)7-5(12)3-2-4-6(7)13/h2-4,22H,1H3,(H2,20,21,23)
InChIKeyMXBIDJOFJWPETE-UHFFFAOYSA-N
MW415.26 g/mol
LogP2.34
Rot. Bonds4

About 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (PubChem CID 11718604) has the molecular formula C11H9F8N3O3S and a molecular weight of 415.26 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
PubChem CID11718604
Molecular FormulaC11H9F8N3O3S
Molecular Weight415.26 g/mol
Exact Mass415.02
IUPAC Name1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(NC(=O)NNS(=O)(=O)c1c(F)cccc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F8N3O3S/c1-9(10(14,15)16,11(17,18)19)20-8(23)21-22-26(24,25)7-5(12)3-2-4-6(7)13/h2-4,22H,1H3,(H2,20,21,23)
InChIKeyMXBIDJOFJWPETE-UHFFFAOYSA-N
XLogP2.34
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 52.34
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-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea
CID 11646849
[(2,6-difluorophenyl)sulfonylamino]urea
CID 140574542
methyl N-[(2,6-difluorophenyl)sulfonylamino]carbamate
CID 8501038
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea
CID 11500665
N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]benzenesulfonohydrazide
CID 147257459
2-chloro-N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-6-methylbenzenesulfonohydrazide
CID 162603750
N'-[1-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)amino]ethenyl]-3-(trifluoromethyl)benzenesulfonohydrazide
CID 162590489
N-(2-amino-2-methylpropyl)-2,6-difluorobenzenesulfonamide;hydrochloride
CID 119987957
N'-(2,6-difluorophenyl)sulfonyladamantane-1-carbohydrazide
CID 29425150
N'-(2-fluorophenyl)sulfonyl-2-methylpropanehydrazide
CID 17394762
2,6-difluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501122
2-fluoro-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide
CID 8523929

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The IUPAC name of 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (CID 11718604) is 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is CC(NC(=O)NNS(=O)(=O)c1c(F)cccc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The InChIKey is MXBIDJOFJWPETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F8N3O3S/c1-9(10(14,15)16,11(17,18)19)20-8(23)21-22-26(24,25)7-5(12)3-2-4-6(7)13/h2-4,22H,1H3,(H2,20,21,23).
What are the key properties of 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea has a molecular weight of 415.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is sourced from PubChem (CID 11718604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).