[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H30F4N2O7S — CID 144873211

About [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144873211) has the molecular formula C26H30F4N2O7S and a molecular weight of 590.59 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 144873211
• Molecular Formula: C26H30F4N2O7S
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.17
• IUPAC Name: [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: C=C(O)CC[C@H]1CN(S(=O)(=O)c2ccc(F)c(OC)c2)c2cc(NC(=O)O[C@@H](C(C)(C)C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C26H30F4N2O7S/c1-15(33)6-8-17-14-32(40(35,36)18-9-10-19(27)22(13-18)37-5)20-12-16(7-11-21(20)38-17)31-24(34)39-23(25(2,3)4)26(28,29)30/h7,9-13,17,23,33H,1,6,8,14H2,2-5H3,(H,31,34)/t17-,23-/m0/s1
• InChIKey: SAOJLMBCEZSHKJ-SBUREZEXSA-N
• XLogP: 6.17
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144873211) is [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is C=C(O)CC[C@H]1CN(S(=O)(=O)c2ccc(F)c(OC)c2)c2cc(NC(=O)O[C@@H](C(C)(C)C)C(F)(F)F)ccc2O1.

What is the InChIKey of [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is SAOJLMBCEZSHKJ-SBUREZEXSA-N. The full InChI is InChI=1S/C26H30F4N2O7S/c1-15(33)6-8-17-14-32(40(35,36)18-9-10-19(27)22(13-18)37-5)20-12-16(7-11-21(20)38-17)31-24(34)39-23(25(2,3)4)26(28,29)30/h7,9-13,17,23,33H,1,6,8,14H2,2-5H3,(H,31,34)/t17-,23-/m0/s1.

What are the key properties of [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 590.59 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144873211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).