2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H30F3N3O8S2 — CID 118187567

About 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187567) has the molecular formula C26H30F3N3O8S2 and a molecular weight of 633.67 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187567
• Molecular Formula: C26H30F3N3O8S2
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.14
• IUPAC Name: 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)COC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CC(=O)NS(=O)(=O)C1CC1)O2
• InChI: InChI=1S/C26H30F3N3O8S2/c1-25(2,3)15-39-24(34)30-17-7-10-22-21(12-17)32(42(37,38)20-6-4-5-16(11-20)26(27,28)29)14-18(40-22)13-23(33)31-41(35,36)19-8-9-19/h4-7,10-12,18-19H,8-9,13-15H2,1-3H3,(H,30,34)(H,31,33)/t18-/m0/s1
• InChIKey: OHYPBJDAMVZMOS-SFHVURJKSA-N
• XLogP: 4.25
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187567) is 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)COC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CC(=O)NS(=O)(=O)C1CC1)O2.

What is the InChIKey of 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is OHYPBJDAMVZMOS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30F3N3O8S2/c1-25(2,3)15-39-24(34)30-17-7-10-22-21(12-17)32(42(37,38)20-6-4-5-16(11-20)26(27,28)29)14-18(40-22)13-23(33)31-41(35,36)19-8-9-19/h4-7,10-12,18-19H,8-9,13-15H2,1-3H3,(H,30,34)(H,31,33)/t18-/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 633.67 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(2S)-2-[2-(cyclopropylsulfonylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).