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

C22H25ClF4N4O7S2 — CID 118187256

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187256) has the molecular formula C22H25ClF4N4O7S2 and a molecular weight of 633.04 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187256
• Molecular Formula: C22H25ClF4N4O7S2
• Molecular Weight: 633.04 g/mol
• Exact Mass: 632.08
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCNS(=O)(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C22H25ClF4N4O7S2/c1-4-28-40(35,36)29-11-14-12-31(39(33,34)15-6-7-17(24)16(23)10-15)18-9-13(5-8-19(18)37-14)30-20(32)38-21(2,3)22(25,26)27/h5-10,14,28-29H,4,11-12H2,1-3H3,(H,30,32)/t14-/m0/s1
• InChIKey: GMTOZGZKGSDDFH-AWEZNQCLSA-N
• XLogP: 3.77
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.04
LogP ≤ 5	3.77
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-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187256) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)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-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCNS(=O)(=O)NC[C@H]1CN(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-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is GMTOZGZKGSDDFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25ClF4N4O7S2/c1-4-28-40(35,36)29-11-14-12-31(39(33,34)15-6-7-17(24)16(23)10-15)18-9-13(5-8-19(18)37-14)30-20(32)38-21(2,3)22(25,26)27/h5-10,14,28-29H,4,11-12H2,1-3H3,(H,30,32)/t14-/m0/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 633.04 g/mol, XLogP of 3.77, 9 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-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).