tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate

C21H27NO5S — CID 11640052

IUPACtert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-15-6-12-18(13-7-15)28(24,25)19(22-20(23)27-21(2,3)4)14-16-8-10-17(26-5)11-9-16/h6-13,19H,14H2,1-5H3,(H,22,23)
InChIKeyNVMLADKCHCGNFM-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate

tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate (PubChem CID 11640052) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate
PubChem CID11640052
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Nametert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-15-6-12-18(13-7-15)28(24,25)19(22-20(23)27-21(2,3)4)14-16-8-10-17(26-5)11-9-16/h6-13,19H,14H2,1-5H3,(H,22,23)
InChIKeyNVMLADKCHCGNFM-UHFFFAOYSA-N
XLogP3.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methoxybenzenesulfonyl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 4290528
3-(4-methoxyphenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide
CID 4290530
4'-Methoxybiphenyl-4-yl (1,1-dioxidotetrahydrothiophen-3-yl)carbamate
CID 3950346
N-(2-methoxybenzyl)-2-[(4-methylphenyl)sulfonyl]acetamide
CID 4787851
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-[(4-methoxyphenyl)sulfonyl]propanamide
CID 3244147
n-Boc-alpha-(phenylsulfonyl)-4-methoxybenzylamine
CID 16753136
benzyl N-{1-[(4-methylphenyl)sulfonyl]heptyl}carbamate
CID 3418933
1-[3-(4-Methoxyphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 52415054
Phenethylamine, N-(2-(4-methoxyphenylsulfonyl)ethyl)-, hydrochloride
CID 3050837
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(4-methylbenzenesulfonyl)propanamide
CID 4547650
tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate
CID 11005276
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]carbamate
CID 25030233

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate (CID 11640052) is tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate is COc1ccc(CC(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate?
The InChIKey is NVMLADKCHCGNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-15-6-12-18(13-7-15)28(24,25)19(22-20(23)27-21(2,3)4)14-16-8-10-17(26-5)11-9-16/h6-13,19H,14H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate?
tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate has a molecular weight of 405.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate is sourced from PubChem (CID 11640052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).