N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide

C17H24BrN3O2S — CID 29092810

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N(C)Cc2c(Br)cnn2CC)cc1
InChIInChI=1S/C17H24BrN3O2S/c1-5-13(3)14-7-9-15(10-8-14)24(22,23)20(4)12-17-16(18)11-19-21(17)6-2/h7-11,13H,5-6,12H2,1-4H3/t13-/m0/s1
InChIKeyIEONWTLFVJYWFW-ZDUSSCGKSA-N
MW414.37 g/mol
LogP4.00
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide (PubChem CID 29092810) has the molecular formula C17H24BrN3O2S and a molecular weight of 414.37 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
PubChem CID29092810
Molecular FormulaC17H24BrN3O2S
Molecular Weight414.37 g/mol
Exact Mass413.08
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N(C)Cc2c(Br)cnn2CC)cc1
InChIInChI=1S/C17H24BrN3O2S/c1-5-13(3)14-7-9-15(10-8-14)24(22,23)20(4)12-17-16(18)11-19-21(17)6-2/h7-11,13H,5-6,12H2,1-4H3/t13-/m0/s1
InChIKeyIEONWTLFVJYWFW-ZDUSSCGKSA-N
XLogP4.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide
CID 44822155
4-butan-2-yl-N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methylbenzenesulfonamide
CID 44822214
4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide
CID 44822142
4-butan-2-yl-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204133
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 44822188
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N,3-dimethylpyrazole-4-sulfonamide
CID 29095255
4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 26011051
4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64519000
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide
CID 19582197
N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 35520852
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide (CID 29092810) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide is CC[C@H](C)c1ccc(S(=O)(=O)N(C)Cc2c(Br)cnn2CC)cc1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is IEONWTLFVJYWFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24BrN3O2S/c1-5-13(3)14-7-9-15(10-8-14)24(22,23)20(4)12-17-16(18)11-19-21(17)6-2/h7-11,13H,5-6,12H2,1-4H3/t13-/m0/s1.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 414.37 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 29092810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).