[2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C17H14ClF3N2O7S2 — CID 122614799

About [2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122614799) has the molecular formula C17H14ClF3N2O7S2 and a molecular weight of 514.89 g/mol. Its IUPAC name is [2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122614799
• Molecular Formula: C17H14ClF3N2O7S2
• Molecular Weight: 514.89 g/mol
• Exact Mass: 513.99
• IUPAC Name: [2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CS(=O)(=O)Cl)O2
• InChI: InChI=1S/C17H14ClF3N2O7S2/c18-31(26,27)9-12-8-23(14-7-11(22-16(24)25)4-5-15(14)30-12)32(28,29)13-3-1-2-10(6-13)17(19,20)21/h1-7,12,22H,8-9H2,(H,24,25)
• InChIKey: RKQRPZKERHONMX-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.89
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122614799) is [2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

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

The canonical SMILES for [2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CS(=O)(=O)Cl)O2.

What is the InChIKey of [2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is RKQRPZKERHONMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O7S2/c18-31(26,27)9-12-8-23(14-7-11(22-16(24)25)4-5-15(14)30-12)32(28,29)13-3-1-2-10(6-13)17(19,20)21/h1-7,12,22H,8-9H2,(H,24,25).

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

[2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 514.89 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122614799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).