tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H28F3N7O6S — CID 144873612

About tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144873612) has the molecular formula C24H28F3N7O6S and a molecular weight of 599.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 144873612
• Molecular Formula: C24H28F3N7O6S
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.18
• IUPAC Name: tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CC(=O)NCC1=NNNN1)O2
• InChI: InChI=1S/C24H28F3N7O6S/c1-23(2,3)40-22(36)29-15-7-8-19-18(10-15)34(41(37,38)17-6-4-5-14(9-17)24(25,26)27)13-16(39-19)11-21(35)28-12-20-30-32-33-31-20/h4-10,16,32-33H,11-13H2,1-3H3,(H,28,35)(H,29,36)(H,30,31)/t16-/m0/s1
• InChIKey: DLSRPRTZYGEZSB-INIZCTEOSA-N
• XLogP: 2.44
• TPSA: 162.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144873612) is tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CC(=O)NCC1=NNNN1)O2.

What is the InChIKey of tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is DLSRPRTZYGEZSB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28F3N7O6S/c1-23(2,3)40-22(36)29-15-7-8-19-18(10-15)34(41(37,38)17-6-4-5-14(9-17)24(25,26)27)13-16(39-19)11-21(35)28-12-20-30-32-33-31-20/h4-10,16,32-33H,11-13H2,1-3H3,(H,28,35)(H,29,36)(H,30,31)/t16-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 599.59 g/mol, XLogP of 2.44, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[2-(2,3-dihydro-1H-tetrazol-5-ylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144873612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).