(2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H22ClF2N5O6S — CID 123649146

About (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123649146) has the molecular formula C23H22ClF2N5O6S and a molecular weight of 569.97 g/mol. Its IUPAC name is (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123649146
• Molecular Formula: C23H22ClF2N5O6S
• Molecular Weight: 569.97 g/mol
• Exact Mass: 569.09
• IUPAC Name: (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NCC1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)Oc3ccccc3Cl)ccc2O1
• InChI: InChI=1S/C23H22ClF2N5O6S/c1-13-21(12-30(29-13)22(25)26)38(34,35)31-11-16(10-27-14(2)32)36-20-8-7-15(9-18(20)31)28-23(33)37-19-6-4-3-5-17(19)24/h3-9,12,16,22H,10-11H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: JJZRMPUCTDRCOP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.97
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123649146) is (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NCC1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)Oc3ccccc3Cl)ccc2O1.

What is the InChIKey of (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is JJZRMPUCTDRCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O6S/c1-13-21(12-30(29-13)22(25)26)38(34,35)31-11-16(10-27-14(2)32)36-20-8-7-15(9-18(20)31)28-23(33)37-19-6-4-3-5-17(19)24/h3-9,12,16,22H,10-11H2,1-2H3,(H,27,32)(H,28,33).

What are the key properties of (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 569.97 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl) N-[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123649146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).