(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H29F4N3O6S — CID 123379737

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123379737) has the molecular formula C26H29F4N3O6S and a molecular weight of 587.59 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123379737
• Molecular Formula: C26H29F4N3O6S
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.17
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: COc1cc(S(=O)(=O)N2CC(CCC(C)(C)C#N)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C26H29F4N3O6S/c1-24(2,15-31)11-10-17-14-33(40(35,36)18-7-8-19(27)22(13-18)37-5)20-12-16(6-9-21(20)38-17)32-23(34)39-25(3,4)26(28,29)30/h6-9,12-13,17H,10-11,14H2,1-5H3,(H,32,34)
• InChIKey: PDXSNCDIPUTLEI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 117.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123379737) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COc1cc(S(=O)(=O)N2CC(CCC(C)(C)C#N)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is PDXSNCDIPUTLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O6S/c1-24(2,15-31)11-10-17-14-33(40(35,36)18-7-8-19(27)22(13-18)37-5)20-12-16(6-9-21(20)38-17)32-23(34)39-25(3,4)26(28,29)30/h6-9,12-13,17H,10-11,14H2,1-5H3,(H,32,34).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 587.59 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 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-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123379737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).