[4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C19H20N4O5S — CID 118163337

About [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118163337) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 118163337
• Molecular Formula: C19H20N4O5S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.12
• IUPAC Name: [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CN(C)CC1CN(S(=O)(=O)c2cccc(C#N)c2)c2cc(NC(=O)O)ccc2O1
• InChI: InChI=1S/C19H20N4O5S/c1-22(2)11-15-12-23(29(26,27)16-5-3-4-13(8-16)10-20)17-9-14(21-19(24)25)6-7-18(17)28-15/h3-9,15,21H,11-12H2,1-2H3,(H,24,25)
• InChIKey: DKZXPEGCAWSBFA-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118163337) is [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CN(C)CC1CN(S(=O)(=O)c2cccc(C#N)c2)c2cc(NC(=O)O)ccc2O1.

What is the InChIKey of [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is DKZXPEGCAWSBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-22(2)11-15-12-23(29(26,27)16-5-3-4-13(8-16)10-20)17-9-14(21-19(24)25)6-7-18(17)28-15/h3-9,15,21H,11-12H2,1-2H3,(H,24,25).

What are the key properties of [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 416.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118163337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).