tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H25F3N4O5S — CID 118187597

IUPACtert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](Cn1cccn1)O2
InChIInChI=1S/C24H25F3N4O5S/c1-23(2,3)36-22(32)29-17-8-9-21-20(13-17)31(15-18(35-21)14-30-11-5-10-28-30)37(33,34)19-7-4-6-16(12-19)24(25,26)27/h4-13,18H,14-15H2,1-3H3,(H,29,32)/t18-/m0/s1
InChIKeyLWQRNQSIGYXDHB-SFHVURJKSA-N
MW538.55 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187597) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118187597
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Nametert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](Cn1cccn1)O2
InChIInChI=1S/C24H25F3N4O5S/c1-23(2,3)36-22(32)29-17-8-9-21-20(13-17)31(15-18(35-21)14-30-11-5-10-28-30)37(33,34)19-7-4-6-16(12-19)24(25,26)27/h4-13,18H,14-15H2,1-3H3,(H,29,32)/t18-/m0/s1
InChIKeyLWQRNQSIGYXDHB-SFHVURJKSA-N
XLogP4.91
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187597) is tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-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](Cn1cccn1)O2.
What is the InChIKey of tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is LWQRNQSIGYXDHB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c1-23(2,3)36-22(32)29-17-8-9-21-20(13-17)31(15-18(35-21)14-30-11-5-10-28-30)37(33,34)19-7-4-6-16(12-19)24(25,26)27/h4-13,18H,14-15H2,1-3H3,(H,29,32)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 538.55 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(pyrazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).