tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate

C26H28FNO7S2 — CID 25030233

IUPACtert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H28FNO7S2/c1-25(2,3)35-24(29)28-23(19-15-17-20(34-4)18-16-19)26(27,36(30,31)21-11-7-5-8-12-21)37(32,33)22-13-9-6-10-14-22/h5-18,23H,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyXNSHCIYZRODZCE-QHCPKHFHSA-N
MW549.64 g/mol
LogP4.83
Rot. Bonds8

About tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate

tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate (PubChem CID 25030233) has the molecular formula C26H28FNO7S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate
PubChem CID25030233
Molecular FormulaC26H28FNO7S2
Molecular Weight549.64 g/mol
Exact Mass549.13
IUPAC Nametert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H28FNO7S2/c1-25(2,3)35-24(29)28-23(19-15-17-20(34-4)18-16-19)26(27,36(30,31)21-11-7-5-8-12-21)37(32,33)22-13-9-6-10-14-22/h5-18,23H,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyXNSHCIYZRODZCE-QHCPKHFHSA-N
XLogP4.83
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

n-Boc-alpha-(phenylsulfonyl)-4-methoxybenzylamine
CID 16753136
(1R)-3-(benzenesulfonyl)-3,3-difluoro-N-[(4-methoxyphenyl)methyl]-1-phenylpropan-1-amine
CID 176437482
tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 11640052
N-Boc-1-(4-methoxyphenyl)-1-tosylmethanamine
CID 10287389
tert-butyl N-[benzenesulfonyl-(3-methoxyphenyl)methyl]carbamate
CID 72737083
{(3S,4R)-4-[(4-fluorophenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}(4-methoxybenzyl)amine
CID 20897881
[4-[3-(4-fluorophenyl)sulfanyl-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 57519066
[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] N-[(4-methoxyphenyl)methyl]carbamate
CID 60040175
2-fluoro-N-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]acetamide
CID 70892010
[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl] N-[(4-methoxyphenyl)methyl]carbamate
CID 71134202
N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]formamide
CID 11370609
benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 25199283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate (CID 25030233) is tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate is COc1ccc([C@H](NC(=O)OC(C)(C)C)C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate?
The InChIKey is XNSHCIYZRODZCE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28FNO7S2/c1-25(2,3)35-24(29)28-23(19-15-17-20(34-4)18-16-19)26(27,36(30,31)21-11-7-5-8-12-21)37(32,33)22-13-9-6-10-14-22/h5-18,23H,1-4H3,(H,28,29)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate has a molecular weight of 549.64 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 25030233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).