2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide

C20H27NO5S — CID 15696130

IUPAC2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H](O)c2ccccc2S(=O)(=O)N(C)[C@H](CO)C(C)C)cc1
InChIInChI=1S/C20H27NO5S/c1-14(2)18(13-22)21(3)27(24,25)19-8-6-5-7-17(19)20(23)15-9-11-16(26-4)12-10-15/h5-12,14,18,20,22-23H,13H2,1-4H3/t18-,20-/m1/s1
InChIKeyTWVLFSLMMYXNKG-UYAOXDASSA-N
MW393.51 g/mol
LogP2.41
Rot. Bonds8

About 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide

2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide (PubChem CID 15696130) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide
PubChem CID15696130
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H](O)c2ccccc2S(=O)(=O)N(C)[C@H](CO)C(C)C)cc1
InChIInChI=1S/C20H27NO5S/c1-14(2)18(13-22)21(3)27(24,25)19-8-6-5-7-17(19)20(23)15-9-11-16(26-4)12-10-15/h5-12,14,18,20,22-23H,13H2,1-4H3/t18-,20-/m1/s1
InChIKeyTWVLFSLMMYXNKG-UYAOXDASSA-N
XLogP2.41
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide (CID 15696130) is 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide is COc1ccc([C@@H](O)c2ccccc2S(=O)(=O)N(C)[C@H](CO)C(C)C)cc1.
What is the InChIKey of 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is TWVLFSLMMYXNKG-UYAOXDASSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-14(2)18(13-22)21(3)27(24,25)19-8-6-5-7-17(19)20(23)15-9-11-16(26-4)12-10-15/h5-12,14,18,20,22-23H,13H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide?
2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 393.51 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 15696130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).