N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide

C23H27NO4S — CID 15696132

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide
SMILESCC(C)[C@@H](CO)N(C)S(=O)(=O)c1ccccc1[C@@H](O)c1cccc2ccccc12
InChIInChI=1S/C23H27NO4S/c1-16(2)21(15-25)24(3)29(27,28)22-14-7-6-12-20(22)23(26)19-13-8-10-17-9-4-5-11-18(17)19/h4-14,16,21,23,25-26H,15H2,1-3H3/t21-,23+/m1/s1
InChIKeyFBJVVVQTNZUMLG-GGAORHGYSA-N
MW413.54 g/mol
LogP3.56
Rot. Bonds7

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

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 15696132) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID15696132
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide
SMILESCC(C)[C@@H](CO)N(C)S(=O)(=O)c1ccccc1[C@@H](O)c1cccc2ccccc12
InChIInChI=1S/C23H27NO4S/c1-16(2)21(15-25)24(3)29(27,28)22-14-7-6-12-20(22)23(26)19-13-8-10-17-9-4-5-11-18(17)19/h4-14,16,21,23,25-26H,15H2,1-3H3/t21-,23+/m1/s1
InChIKeyFBJVVVQTNZUMLG-GGAORHGYSA-N
XLogP3.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide (CID 15696132) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide is CC(C)[C@@H](CO)N(C)S(=O)(=O)c1ccccc1[C@@H](O)c1cccc2ccccc12.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is FBJVVVQTNZUMLG-GGAORHGYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-16(2)21(15-25)24(3)29(27,28)22-14-7-6-12-20(22)23(26)19-13-8-10-17-9-4-5-11-18(17)19/h4-14,16,21,23,25-26H,15H2,1-3H3/t21-,23+/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(S)-hydroxy(naphthalen-1-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 15696132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).