3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea

C16H20BrF6N3O4S — CID 87429919

IUPAC3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea
SMILESCCC(N(C(=O)NNS(=O)(=O)c1cc(Br)ccc1OC)C(CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20BrF6N3O4S/c1-4-12(15(18,19)20)26(13(5-2)16(21,22)23)14(27)24-25-31(28,29)11-8-9(17)6-7-10(11)30-3/h6-8,12-13,25H,4-5H2,1-3H3,(H,24,27)
InChIKeyJOPGRHPOTCAMCL-UHFFFAOYSA-N
MW544.31 g/mol
LogP4.34
Rot. Bonds8

About 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea

3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea (PubChem CID 87429919) has the molecular formula C16H20BrF6N3O4S and a molecular weight of 544.31 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea
PubChem CID87429919
Molecular FormulaC16H20BrF6N3O4S
Molecular Weight544.31 g/mol
Exact Mass543.03
IUPAC Name3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea
SMILESCCC(N(C(=O)NNS(=O)(=O)c1cc(Br)ccc1OC)C(CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20BrF6N3O4S/c1-4-12(15(18,19)20)26(13(5-2)16(21,22)23)14(27)24-25-31(28,29)11-8-9(17)6-7-10(11)30-3/h6-8,12-13,25H,4-5H2,1-3H3,(H,24,27)
InChIKeyJOPGRHPOTCAMCL-UHFFFAOYSA-N
XLogP4.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.31
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea (CID 87429919) is 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea is CCC(N(C(=O)NNS(=O)(=O)c1cc(Br)ccc1OC)C(CC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea?
The InChIKey is JOPGRHPOTCAMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF6N3O4S/c1-4-12(15(18,19)20)26(13(5-2)16(21,22)23)14(27)24-25-31(28,29)11-8-9(17)6-7-10(11)30-3/h6-8,12-13,25H,4-5H2,1-3H3,(H,24,27).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea?
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea has a molecular weight of 544.31 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea is sourced from PubChem (CID 87429919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).