tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate

C26H27F2NO5S — CID 58378870

IUPACtert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C26H27F2NO5S/c1-26(2,3)34-25(31)29-24(15-30)19-6-4-5-17(13-19)16-35(32,33)21-10-7-18(8-11-21)22-12-9-20(27)14-23(22)28/h4-14,24,30H,15-16H2,1-3H3,(H,29,31)/t24-/m1/s1
InChIKeyBZUQTAWVBQWCEB-XMMPIXPASA-N
MW503.57 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate (PubChem CID 58378870) has the molecular formula C26H27F2NO5S and a molecular weight of 503.57 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate
PubChem CID58378870
Molecular FormulaC26H27F2NO5S
Molecular Weight503.57 g/mol
Exact Mass503.16
IUPAC Nametert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C26H27F2NO5S/c1-26(2,3)34-25(31)29-24(15-30)19-6-4-5-17(13-19)16-35(32,33)21-10-7-18(8-11-21)22-12-9-20(27)14-23(22)28/h4-14,24,30H,15-16H2,1-3H3,(H,29,31)/t24-/m1/s1
InChIKeyBZUQTAWVBQWCEB-XMMPIXPASA-N
XLogP5.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate (CID 58378870) is tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate?
The InChIKey is BZUQTAWVBQWCEB-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27F2NO5S/c1-26(2,3)34-25(31)29-24(15-30)19-6-4-5-17(13-19)16-35(32,33)21-10-7-18(8-11-21)22-12-9-20(27)14-23(22)28/h4-14,24,30H,15-16H2,1-3H3,(H,29,31)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate has a molecular weight of 503.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 58378870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).