[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C23H27ClF4N4O7S2 — CID 122614997

About [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614997) has the molecular formula C23H27ClF4N4O7S2 and a molecular weight of 647.07 g/mol. Its IUPAC name is [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614997
• Molecular Formula: C23H27ClF4N4O7S2
• Molecular Weight: 647.07 g/mol
• Exact Mass: 646.09
• IUPAC Name: [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CN1CCN(C[C@@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc3O2)S1(O)O
• InChI: InChI=1S/C23H27ClF4N4O7S2/c1-22(2,23(26,27)28)32(21(33)34)14-4-7-20-19(10-14)31(40(35,36)16-5-6-18(25)17(24)11-16)13-15(39-20)12-30-9-8-29(3)41(30,37)38/h4-7,10-11,15,37-38H,8-9,12-13H2,1-3H3,(H,33,34)/t15-/m1/s1
• InChIKey: XHYMIXRVOWXDSQ-OAHLLOKOSA-N
• XLogP: 5.09
• TPSA: 134.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.07
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614997) is [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CN1CCN(C[C@@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc3O2)S1(O)O.

What is the InChIKey of [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is XHYMIXRVOWXDSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27ClF4N4O7S2/c1-22(2,23(26,27)28)32(21(33)34)14-4-7-20-19(10-14)31(40(35,36)16-5-6-18(25)17(24)11-16)13-15(39-20)12-30-9-8-29(3)41(30,37)38/h4-7,10-11,15,37-38H,8-9,12-13H2,1-3H3,(H,33,34)/t15-/m1/s1.

What are the key properties of [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 647.07 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1,1-dihydroxy-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).