tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C19H20F2N2O5S — CID 144873090

About tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144873090) has the molecular formula C19H20F2N2O5S and a molecular weight of 426.44 g/mol. Its IUPAC name is tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 144873090
• Molecular Formula: C19H20F2N2O5S
• Molecular Weight: 426.44 g/mol
• Exact Mass: 426.11
• IUPAC Name: tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CCO2
• InChI: InChI=1S/C19H20F2N2O5S/c1-19(2,3)28-18(24)22-12-4-7-17-16(10-12)23(8-9-27-17)29(25,26)13-5-6-14(20)15(21)11-13/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)
• InChIKey: VXLOWVYIZRVVLM-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.44
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144873090) is tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CCO2.

What is the InChIKey of tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is VXLOWVYIZRVVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5S/c1-19(2,3)28-18(24)22-12-4-7-17-16(10-12)23(8-9-27-17)29(25,26)13-5-6-14(20)15(21)11-13/h4-7,10-11H,8-9H2,1-3H3,(H,22,24).

What are the key properties of tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 426.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144873090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).