N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C21H29NO3S — CID 72724690

IUPACN-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H29NO3S/c1-7-19(12-18-8-9-20(23)17(6)16(18)5)22-26(24,25)21-14(3)10-13(2)11-15(21)4/h8-11,19,22-23H,7,12H2,1-6H3/t19-/m0/s1
InChIKeyJQDUVTPGLRBCNA-IBGZPJMESA-N
MW375.53 g/mol
LogP4.23
Rot. Bonds6

About N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 72724690) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID72724690
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H29NO3S/c1-7-19(12-18-8-9-20(23)17(6)16(18)5)22-26(24,25)21-14(3)10-13(2)11-15(21)4/h8-11,19,22-23H,7,12H2,1-6H3/t19-/m0/s1
InChIKeyJQDUVTPGLRBCNA-IBGZPJMESA-N
XLogP4.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 72724690) is N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is CC[C@@H](Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is JQDUVTPGLRBCNA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29NO3S/c1-7-19(12-18-8-9-20(23)17(6)16(18)5)22-26(24,25)21-14(3)10-13(2)11-15(21)4/h8-11,19,22-23H,7,12H2,1-6H3/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-hydroxy-2,3-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 72724690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).