tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen

C21H29F2N7O5S — CID 144873458

About tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen

tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen (PubChem CID 144873458) has the molecular formula C21H29F2N7O5S and a molecular weight of 529.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen
• PubChem CID: 144873458
• Molecular Formula: C21H29F2N7O5S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.19
• IUPAC Name: tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen
• SMILES: Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CN2C=CNN2)Oc2ccc(NC(=O)OC(C)(C)C)cc21.[H][H]
• InChI: InChI=1S/C21H27F2N7O5S.H2/c1-13-18(12-29(26-13)19(22)23)36(32,33)30-11-15(10-28-8-7-24-27-28)34-17-6-5-14(9-16(17)30)25-20(31)35-21(2,3)4;/h5-9,12,15,19,24,27H,10-11H2,1-4H3,(H,25,31);1H/t15-;/m0./s1
• InChIKey: RQBLWNONVBUKRG-RSAXXLAASA-N
• XLogP: 2.93
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen (CID 144873458) is tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen.

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

The canonical SMILES for tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CN2C=CNN2)Oc2ccc(NC(=O)OC(C)(C)C)cc21.[H][H].

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

The InChIKey is RQBLWNONVBUKRG-RSAXXLAASA-N. The full InChI is InChI=1S/C21H27F2N7O5S.H2/c1-13-18(12-29(26-13)19(22)23)36(32,33)30-11-15(10-28-8-7-24-27-28)34-17-6-5-14(9-16(17)30)25-20(31)35-21(2,3)4;/h5-9,12,15,19,24,27H,10-11H2,1-4H3,(H,25,31);1H/t15-;/m0./s1.

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

tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen has a molecular weight of 529.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 144873458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).