1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C15H18F6N4O4S — CID 57335530

IUPAC1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NNS(=O)(=O)c1ccc2c(c1)OCCN2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6N4O4S/c1-3-13(14(16,17)18,15(19,20)21)22-12(26)23-24-30(27,28)9-4-5-10-11(8-9)29-7-6-25(10)2/h4-5,8,24H,3,6-7H2,1-2H3,(H2,22,23,26)
InChIKeyPUQDMCFSRNWIOK-UHFFFAOYSA-N
MW464.39 g/mol
LogP2.28
Rot. Bonds5

About 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 57335530) has the molecular formula C15H18F6N4O4S and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID57335530
Molecular FormulaC15H18F6N4O4S
Molecular Weight464.39 g/mol
Exact Mass464.10
IUPAC Name1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NNS(=O)(=O)c1ccc2c(c1)OCCN2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6N4O4S/c1-3-13(14(16,17)18,15(19,20)21)22-12(26)23-24-30(27,28)9-4-5-10-11(8-9)29-7-6-25(10)2/h4-5,8,24H,3,6-7H2,1-2H3,(H2,22,23,26)
InChIKeyPUQDMCFSRNWIOK-UHFFFAOYSA-N
XLogP2.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 57335530) is 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)NNS(=O)(=O)c1ccc2c(c1)OCCN2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is PUQDMCFSRNWIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6N4O4S/c1-3-13(14(16,17)18,15(19,20)21)22-12(26)23-24-30(27,28)9-4-5-10-11(8-9)29-7-6-25(10)2/h4-5,8,24H,3,6-7H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 464.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 57335530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).