N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C20H27NO3S — CID 90656557

IUPACN-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C20H27NO3S/c1-13-10-16(4)20(17(5)11-13)25(22,23)21-18(6)12-24-19-14(2)8-7-9-15(19)3/h7-11,18,21H,12H2,1-6H3/t18-/m0/s1
InChIKeyCHVNKCYZSYBIBF-SFHVURJKSA-N
MW361.51 g/mol
LogP3.97
Rot. Bonds6

About N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 90656557) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID90656557
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC NameN-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C20H27NO3S/c1-13-10-16(4)20(17(5)11-13)25(22,23)21-18(6)12-24-19-14(2)8-7-9-15(19)3/h7-11,18,21H,12H2,1-6H3/t18-/m0/s1
InChIKeyCHVNKCYZSYBIBF-SFHVURJKSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-Trimethyl-N-(2,2,2-trifluoro-1-phenoxymethylethyl)-benzenesulfonamide
CID 25168896
N-cyclohexyl-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 850062
N-[2-(2-methylphenoxy)ethyl]-4-(methylthio)benzenesulfonamide
CID 2195327
4-methoxy-3-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 2231172
N-[1-(4-methoxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 72725496
N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 72725549
5-methoxy-N-(2-methoxyethyl)-2,4-dimethylbenzenesulfonamide
CID 2137824
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 2194885
4-methyl-N-[(2-methylphenoxy)acetyl]benzenesulfonamide
CID 829872
N-(2,4-dimethylphenyl)sulfonyl-2-(2-methylphenoxy)acetamide
CID 2147250
N-[2-(3,5-dimethylphenoxy)cyclohexyl]benzenesulfonamide
CID 2912244
N-(2-methoxybenzyl)-2,4,6-trimethylbenzenesulfonamide
CID 668980

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 90656557) is N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2c(C)cccc2C)c(C)c1.
What is the InChIKey of N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is CHVNKCYZSYBIBF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-13-10-16(4)20(17(5)11-13)25(22,23)21-18(6)12-24-19-14(2)8-7-9-15(19)3/h7-11,18,21H,12H2,1-6H3/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 361.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 90656557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).