(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H28ClF4N3O7S — CID 118164783

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118164783) has the molecular formula C26H28ClF4N3O7S and a molecular weight of 638.04 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118164783
• Molecular Formula: C26H28ClF4N3O7S
• Molecular Weight: 638.04 g/mol
• Exact Mass: 637.13
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCC1(C(=O)NCC2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)COC1
• InChI: InChI=1S/C26H28ClF4N3O7S/c1-4-25(13-39-14-25)22(35)32-11-16-12-34(42(37,38)17-6-7-19(28)18(27)10-17)20-9-15(5-8-21(20)40-16)33-23(36)41-24(2,3)26(29,30)31/h5-10,16H,4,11-14H2,1-3H3,(H,32,35)(H,33,36)
• InChIKey: LVVCJSWURKGCCU-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.04
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118164783) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCC1(C(=O)NCC2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)COC1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is LVVCJSWURKGCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF4N3O7S/c1-4-25(13-39-14-25)22(35)32-11-16-12-34(42(37,38)17-6-7-19(28)18(27)10-17)20-9-15(5-8-21(20)40-16)33-23(36)41-24(2,3)26(29,30)31/h5-10,16H,4,11-14H2,1-3H3,(H,32,35)(H,33,36).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 638.04 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(3-ethyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118164783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).