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

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 CID	129168823
Molecular Formula	C27H28F2N2O8S2
Molecular Weight	610.66 g/mol
Exact Mass	610.13
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
SMILES	C[C@H]1C(COS(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1
InChI	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
InChIKey	WBHAFEBBIISTNY-LFUZPPSTSA-N
XLogP	5.06
TPSA	128.31 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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).