N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide

C15H21N3O3S — CID 99873844

IUPACN-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@@](C)(O)CCc2ccccc2)cn1
InChIInChI=1S/C15H21N3O3S/c1-15(19,9-8-13-6-4-3-5-7-13)12-17-22(20,21)14-10-16-18(2)11-14/h3-7,10-11,17,19H,8-9,12H2,1-2H3/t15-/m0/s1
InChIKeyAKRRCPGRRGBTKD-HNNXBMFYSA-N
MW323.42 g/mol
LogP1.08
Rot. Bonds7

About N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide

N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 99873844) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide
PubChem CID99873844
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@@](C)(O)CCc2ccccc2)cn1
InChIInChI=1S/C15H21N3O3S/c1-15(19,9-8-13-6-4-3-5-7-13)12-17-22(20,21)14-10-16-18(2)11-14/h3-7,10-11,17,19H,8-9,12H2,1-2H3/t15-/m0/s1
InChIKeyAKRRCPGRRGBTKD-HNNXBMFYSA-N
XLogP1.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide (CID 99873844) is N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NC[C@@](C)(O)CCc2ccccc2)cn1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is AKRRCPGRRGBTKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-15(19,9-8-13-6-4-3-5-7-13)12-17-22(20,21)14-10-16-18(2)11-14/h3-7,10-11,17,19H,8-9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide?
N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 323.42 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 99873844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).