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

C27H29F2NO5S — CID 58378893

IUPACtert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C27H29F2NO5S/c1-26(2,3)35-25(32)30-27(4,17-31)20-7-5-6-18(14-20)16-36(33,34)22-11-8-19(9-12-22)23-13-10-21(28)15-24(23)29/h5-15,31H,16-17H2,1-4H3,(H,30,32)
InChIKeyCCVWHQMSCPRWES-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.34
Rot. Bonds7

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

tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate (PubChem CID 58378893) has the molecular formula C27H29F2NO5S and a molecular weight of 517.59 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate
PubChem CID58378893
Molecular FormulaC27H29F2NO5S
Molecular Weight517.59 g/mol
Exact Mass517.17
IUPAC Nametert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C27H29F2NO5S/c1-26(2,3)35-25(32)30-27(4,17-31)20-7-5-6-18(14-20)16-36(33,34)22-11-8-19(9-12-22)23-13-10-21(28)15-24(23)29/h5-15,31H,16-17H2,1-4H3,(H,30,32)
InChIKeyCCVWHQMSCPRWES-UHFFFAOYSA-N
XLogP5.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate (CID 58378893) is tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate?
The InChIKey is CCVWHQMSCPRWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO5S/c1-26(2,3)35-25(32)30-27(4,17-31)20-7-5-6-18(14-20)16-36(33,34)22-11-8-19(9-12-22)23-13-10-21(28)15-24(23)29/h5-15,31H,16-17H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate has a molecular weight of 517.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 58378893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).