N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide

C16H23N3O2S — CID 124864282

IUPACN-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
SMILESCC(C)[C@@H](CNS(=O)(=O)c1cnn(C)c1)Cc1ccccc1
InChIInChI=1S/C16H23N3O2S/c1-13(2)15(9-14-7-5-4-6-8-14)10-18-22(20,21)16-11-17-19(3)12-16/h4-8,11-13,15,18H,9-10H2,1-3H3/t15-/m1/s1
InChIKeyXJPPFZRXYUABFP-OAHLLOKOSA-N
MW321.45 g/mol
LogP2.21
Rot. Bonds7

About N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide

N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 124864282) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
PubChem CID124864282
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
SMILESCC(C)[C@@H](CNS(=O)(=O)c1cnn(C)c1)Cc1ccccc1
InChIInChI=1S/C16H23N3O2S/c1-13(2)15(9-14-7-5-4-6-8-14)10-18-22(20,21)16-11-17-19(3)12-16/h4-8,11-13,15,18H,9-10H2,1-3H3/t15-/m1/s1
InChIKeyXJPPFZRXYUABFP-OAHLLOKOSA-N
XLogP2.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
CID 124864281
N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide
CID 124728851
N-(2-chloropropyl)-1-methylpyrazole-4-sulfonamide
CID 65033783
N-(2-benzyl-3-methylbutyl)methanesulfonamide
CID 91651363
1-ethyl-N-(2-hydroxy-3-phenylpropyl)pyrazole-4-sulfonamide
CID 71911354
N-(2-amino-2-cyclopropylethyl)-1-methylpyrazole-4-sulfonamide
CID 63765093
N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide
CID 63298486
N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 55030523
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 94081615
N-(3-chlorobutyl)-1-methylpyrazole-4-sulfonamide
CID 65032541
N-[(2-bromophenyl)methyl]-1-methylpyrazole-4-sulfonamide
CID 62049706
N-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 127377679

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide (CID 124864282) is N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide is CC(C)[C@@H](CNS(=O)(=O)c1cnn(C)c1)Cc1ccccc1.
What is the InChIKey of N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is XJPPFZRXYUABFP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-13(2)15(9-14-7-5-4-6-8-14)10-18-22(20,21)16-11-17-19(3)12-16/h4-8,11-13,15,18H,9-10H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide?
N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 321.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 124864282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).