[(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C25H30F4N4O6S — CID 139509760

About [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 139509760) has the molecular formula C25H30F4N4O6S and a molecular weight of 590.60 g/mol. Its IUPAC name is [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 139509760
• Molecular Formula: C25H30F4N4O6S
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.18
• IUPAC Name: [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CC(C)(C)NC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C25H30F4N4O6S/c1-23(2,3)31-21(34)30-13-17-14-32(40(37,38)18-9-6-15(26)7-10-18)19-12-16(8-11-20(19)39-17)33(22(35)36)24(4,5)25(27,28)29/h6-12,17H,13-14H2,1-5H3,(H,35,36)(H2,30,31,34)/t17-/m0/s1
• InChIKey: CKJTYTCYLBCBOM-KRWDZBQOSA-N
• XLogP: 4.70
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 139509760) is [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC(C)(C)NC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is CKJTYTCYLBCBOM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30F4N4O6S/c1-23(2,3)31-21(34)30-13-17-14-32(40(37,38)18-9-6-15(26)7-10-18)19-12-16(8-11-20(19)39-17)33(22(35)36)24(4,5)25(27,28)29/h6-12,17H,13-14H2,1-5H3,(H,35,36)(H2,30,31,34)/t17-/m0/s1.

What are the key properties of [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 590.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 139509760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).