tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H29F2N5O7S2 — CID 118181140

About tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181140) has the molecular formula C22H29F2N5O7S2 and a molecular weight of 577.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181140
• Molecular Formula: C22H29F2N5O7S2
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.15
• IUPAC Name: tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CNS(=O)(=O)C2CC2)Oc2ccc(NC(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C22H29F2N5O7S2/c1-13-19(12-28(27-13)20(23)24)38(33,34)29-11-15(10-25-37(31,32)16-6-7-16)35-18-8-5-14(9-17(18)29)26-21(30)36-22(2,3)4/h5,8-9,12,15-16,20,25H,6-7,10-11H2,1-4H3,(H,26,30)/t15-/m0/s1
• InChIKey: OTBYDNJKLIKXEM-HNNXBMFYSA-N
• XLogP: 2.97
• TPSA: 148.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181140) is tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CNS(=O)(=O)C2CC2)Oc2ccc(NC(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is OTBYDNJKLIKXEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29F2N5O7S2/c1-13-19(12-28(27-13)20(23)24)38(33,34)29-11-15(10-25-37(31,32)16-6-7-16)35-18-8-5-14(9-17(18)29)26-21(30)36-22(2,3)4/h5,8-9,12,15-16,20,25H,6-7,10-11H2,1-4H3,(H,26,30)/t15-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 577.63 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[(cyclopropylsulfonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).