1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea

C11H10BrF6N3O3S — CID 87429441

IUPAC1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea
SMILESCC(F)(C(F)(F)F)C(F)(F)N(NS(=O)(=O)c1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C11H10BrF6N3O3S/c1-9(13,10(14,15)16)11(17,18)21(8(19)22)20-25(23,24)7-4-2-6(12)3-5-7/h2-5,20H,1H3,(H2,19,22)
InChIKeyYTAJWHUBHXOKRZ-UHFFFAOYSA-N
MW458.18 g/mol
LogP2.91
Rot. Bonds5

About 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea

1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea (PubChem CID 87429441) has the molecular formula C11H10BrF6N3O3S and a molecular weight of 458.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea
PubChem CID87429441
Molecular FormulaC11H10BrF6N3O3S
Molecular Weight458.18 g/mol
Exact Mass456.95
IUPAC Name1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea
SMILESCC(F)(C(F)(F)F)C(F)(F)N(NS(=O)(=O)c1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C11H10BrF6N3O3S/c1-9(13,10(14,15)16)11(17,18)21(8(19)22)20-25(23,24)7-4-2-6(12)3-5-7/h2-5,20H,1H3,(H2,19,22)
InChIKeyYTAJWHUBHXOKRZ-UHFFFAOYSA-N
XLogP2.91
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.18
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea?
The IUPAC name of 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea (CID 87429441) is 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea is CC(F)(C(F)(F)F)C(F)(F)N(NS(=O)(=O)c1ccc(Br)cc1)C(N)=O.
What is the InChIKey of 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea?
The InChIKey is YTAJWHUBHXOKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF6N3O3S/c1-9(13,10(14,15)16)11(17,18)21(8(19)22)20-25(23,24)7-4-2-6(12)3-5-7/h2-5,20H,1H3,(H2,19,22).
What are the key properties of 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea?
1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea has a molecular weight of 458.18 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)sulfonylamino]-1-(1,1,2,3,3,3-hexafluoro-2-methylpropyl)urea is sourced from PubChem (CID 87429441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).