[(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate

C25H30F4N6O8S2 — CID 118163289

IUPAC[(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)OC[C@@H]1Oc2ccc(NC(=O)OC(C)(C)C)cc2N(S(=O)(=O)c2cn(C(F)F)nc2C)[C@@H]1C
InChIInChI=1S/C25H30F4N6O8S2/c1-13-20(10-33(31-13)22(26)27)44(37,38)35-15(3)19(12-41-45(39,40)21-11-34(23(28)29)32-14(21)2)42-18-8-7-16(9-17(18)35)30-24(36)43-25(4,5)6/h7-11,15,19,22-23H,12H2,1-6H3,(H,30,36)/t15-,19+/m1/s1
InChIKeyCKUVESVKTQCNSZ-BEFAXECRSA-N
MW682.67 g/mol
LogP4.58
Rot. Bonds9

About [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate

[(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate (PubChem CID 118163289) has the molecular formula C25H30F4N6O8S2 and a molecular weight of 682.67 g/mol. Its IUPAC name is [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate.

Molecular Properties

Compound Name[(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate
PubChem CID118163289
Molecular FormulaC25H30F4N6O8S2
Molecular Weight682.67 g/mol
Exact Mass682.15
IUPAC Name[(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)OC[C@@H]1Oc2ccc(NC(=O)OC(C)(C)C)cc2N(S(=O)(=O)c2cn(C(F)F)nc2C)[C@@H]1C
InChIInChI=1S/C25H30F4N6O8S2/c1-13-20(10-33(31-13)22(26)27)44(37,38)35-15(3)19(12-41-45(39,40)21-11-34(23(28)29)32-14(21)2)42-18-8-7-16(9-17(18)35)30-24(36)43-25(4,5)6/h7-11,15,19,22-23H,12H2,1-6H3,(H,30,36)/t15-,19+/m1/s1
InChIKeyCKUVESVKTQCNSZ-BEFAXECRSA-N
XLogP4.58
TPSA163.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate?
The IUPAC name of [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate (CID 118163289) is [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate.
What is the SMILES notation for [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate?
The canonical SMILES for [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate is Cc1nn(C(F)F)cc1S(=O)(=O)OC[C@@H]1Oc2ccc(NC(=O)OC(C)(C)C)cc2N(S(=O)(=O)c2cn(C(F)F)nc2C)[C@@H]1C.
What is the InChIKey of [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate?
The InChIKey is CKUVESVKTQCNSZ-BEFAXECRSA-N. The full InChI is InChI=1S/C25H30F4N6O8S2/c1-13-20(10-33(31-13)22(26)27)44(37,38)35-15(3)19(12-41-45(39,40)21-11-34(23(28)29)32-14(21)2)42-18-8-7-16(9-17(18)35)30-24(36)43-25(4,5)6/h7-11,15,19,22-23H,12H2,1-6H3,(H,30,36)/t15-,19+/m1/s1.
What are the key properties of [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate?
[(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate has a molecular weight of 682.67 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 1-(difluoromethyl)-3-methylpyrazole-4-sulfonate is sourced from PubChem (CID 118163289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).