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

C27H30F2N2O8S2 — CID 144873010

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

[(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen (PubChem CID 144873010) has the molecular formula C27H30F2N2O8S2 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen.

Molecular Properties

• Compound Name: [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen
• PubChem CID: 144873010
• Molecular Formula: C27H30F2N2O8S2
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.14
• IUPAC Name: [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen
• SMILES: CC1[C@@H](COS(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1.[H][H]
• InChI: InChI=1S/C27H28F2N2O8S2.H2/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);1H/t17?,25-;/m1./s1
• InChIKey: XCAHRKDOFSGLCD-SSMNPLMASA-N
• XLogP: 5.31
• TPSA: 128.31 Ų
• 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	612.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen?

The IUPAC name of [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen (CID 144873010) is [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen.

What is the SMILES notation for [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen?

The canonical SMILES for [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen is CC1[C@@H](COS(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1.[H][H].

What is the InChIKey of [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen?

The InChIKey is XCAHRKDOFSGLCD-SSMNPLMASA-N. The full InChI is InChI=1S/C27H28F2N2O8S2.H2/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);1H/t17?,25-;/m1./s1.

What are the key properties of [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen?

[(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen has a molecular weight of 612.67 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen is sourced from PubChem (CID 144873010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).