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

C24H26ClF4N3O7S — CID 123379632

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)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-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123379632) has the molecular formula C24H26ClF4N3O7S and a molecular weight of 612.00 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)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-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123379632
• Molecular Formula: C24H26ClF4N3O7S
• Molecular Weight: 612.00 g/mol
• Exact Mass: 611.11
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(O)C(=O)NCC1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C24H26ClF4N3O7S/c1-22(2,35)20(33)30-11-14-12-32(40(36,37)15-6-7-17(26)16(25)10-15)18-9-13(5-8-19(18)38-14)31-21(34)39-23(3,4)24(27,28)29/h5-10,14,35H,11-12H2,1-4H3,(H,30,33)(H,31,34)
• InChIKey: ZRCNITMAEGTHQX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.00
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
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-[[(2-hydroxy-2-methylpropanoyl)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-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123379632) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)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-[[(2-hydroxy-2-methylpropanoyl)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-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(O)C(=O)NCC1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

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

The InChIKey is ZRCNITMAEGTHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF4N3O7S/c1-22(2,35)20(33)30-11-14-12-32(40(36,37)15-6-7-17(26)16(25)10-15)18-9-13(5-8-19(18)38-14)31-21(34)39-23(3,4)24(27,28)29/h5-10,14,35H,11-12H2,1-4H3,(H,30,33)(H,31,34).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)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-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 612.00 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 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-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123379632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).