(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H22F6N6O5S — CID 118187627

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCc1nn[nH]n1)O2)C(F)(F)F
InChIInChI=1S/C23H22F6N6O5S/c1-21(2,23(27,28)29)40-20(36)30-14-6-8-18-17(11-14)35(12-15(39-18)7-9-19-31-33-34-32-19)41(37,38)16-5-3-4-13(10-16)22(24,25)26/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,30,36)(H,31,32,33,34)/t15-/m0/s1
InChIKeySYPGPNKSDKLPSA-HNNXBMFYSA-N
MW608.52 g/mol
LogP4.70
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187627) has the molecular formula C23H22F6N6O5S and a molecular weight of 608.52 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118187627
Molecular FormulaC23H22F6N6O5S
Molecular Weight608.52 g/mol
Exact Mass608.13
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCc1nn[nH]n1)O2)C(F)(F)F
InChIInChI=1S/C23H22F6N6O5S/c1-21(2,23(27,28)29)40-20(36)30-14-6-8-18-17(11-14)35(12-15(39-18)7-9-19-31-33-34-32-19)41(37,38)16-5-3-4-13(10-16)22(24,25)26/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,30,36)(H,31,32,33,34)/t15-/m0/s1
InChIKeySYPGPNKSDKLPSA-HNNXBMFYSA-N
XLogP4.70
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187627) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCc1nn[nH]n1)O2)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is SYPGPNKSDKLPSA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22F6N6O5S/c1-21(2,23(27,28)29)40-20(36)30-14-6-8-18-17(11-14)35(12-15(39-18)7-9-19-31-33-34-32-19)41(37,38)16-5-3-4-13(10-16)22(24,25)26/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,30,36)(H,31,32,33,34)/t15-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 608.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[2-(2H-tetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).