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

C12H19NO3S — CID 10106521

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C12H19NO3S/c1-9(2)12(8-14)13-17(15,16)11-6-4-10(3)5-7-11/h4-7,9,12-14H,8H2,1-3H3/t12-/m1/s1
InChIKeyDFQCWFXDJJKELA-GFCCVEGCSA-N
MW257.35 g/mol
LogP1.29
Rot. Bonds5

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

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10106521) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID10106521
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C12H19NO3S/c1-9(2)12(8-14)13-17(15,16)11-6-4-10(3)5-7-11/h4-7,9,12-14H,8H2,1-3H3/t12-/m1/s1
InChIKeyDFQCWFXDJJKELA-GFCCVEGCSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide (CID 10106521) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CO)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is DFQCWFXDJJKELA-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(2)12(8-14)13-17(15,16)11-6-4-10(3)5-7-11/h4-7,9,12-14H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 257.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10106521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).