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[(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate

C27H28F2N2O8S2 — CID 129168823

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate
SMILESC[C@H]1C(COS(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28F2N2O8S2/c1-17-25(16-37-41(35,36)22-12-7-19(29)8-13-22)38-24-14-9-20(30-26(32)39-27(2,3)4)15-23(24)31(17)40(33,34)21-10-5-18(28)6-11-21/h5-15,17,25H,16H2,1-4H3,(H,30,32)/t17-,25?/m0/s1
InChIKeyWBHAFEBBIISTNY-LFUZPPSTSA-N
MW610.66 g/mol
LogP5.06
Rot. Bonds7

About [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate

[(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate (PubChem CID 129168823) has the molecular formula C27H28F2N2O8S2 and a molecular weight of 610.66 g/mol. Its IUPAC name is [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate
PubChem CID129168823
Molecular FormulaC27H28F2N2O8S2
Molecular Weight610.66 g/mol
Exact Mass610.13
IUPAC Name[(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate
SMILESC[C@H]1C(COS(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28F2N2O8S2/c1-17-25(16-37-41(35,36)22-12-7-19(29)8-13-22)38-24-14-9-20(30-26(32)39-27(2,3)4)15-23(24)31(17)40(33,34)21-10-5-18(28)6-11-21/h5-15,17,25H,16H2,1-4H3,(H,30,32)/t17-,25?/m0/s1
InChIKeyWBHAFEBBIISTNY-LFUZPPSTSA-N
XLogP5.06
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate?
The IUPAC name of [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate (CID 129168823) is [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate.
What is the SMILES notation for [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate?
The canonical SMILES for [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate is C[C@H]1C(COS(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate?
The InChIKey is WBHAFEBBIISTNY-LFUZPPSTSA-N. The full InChI is InChI=1S/C27H28F2N2O8S2/c1-17-25(16-37-41(35,36)22-12-7-19(29)8-13-22)38-24-14-9-20(30-26(32)39-27(2,3)4)15-23(24)31(17)40(33,34)21-10-5-18(28)6-11-21/h5-15,17,25H,16H2,1-4H3,(H,30,32)/t17-,25?/m0/s1.
What are the key properties of [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate?
[(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate has a molecular weight of 610.66 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate is sourced from PubChem (CID 129168823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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