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

C16H22BrN3O2S — CID 44822155

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)N(C)Cc2c(Br)cnn2C)cc1
InChIInChI=1S/C16H22BrN3O2S/c1-5-12(2)13-6-8-14(9-7-13)23(21,22)19(3)11-16-15(17)10-18-20(16)4/h6-10,12H,5,11H2,1-4H3
InChIKeyHIZFCSGTCOTACP-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.52
Rot. Bonds6

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

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide (PubChem CID 44822155) has the molecular formula C16H22BrN3O2S and a molecular weight of 400.34 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide
PubChem CID44822155
Molecular FormulaC16H22BrN3O2S
Molecular Weight400.34 g/mol
Exact Mass399.06
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)N(C)Cc2c(Br)cnn2C)cc1
InChIInChI=1S/C16H22BrN3O2S/c1-5-12(2)13-6-8-14(9-7-13)23(21,22)19(3)11-16-15(17)10-18-20(16)4/h6-10,12H,5,11H2,1-4H3
InChIKeyHIZFCSGTCOTACP-UHFFFAOYSA-N
XLogP3.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
CID 29092810
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
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
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-ethyl-N,3-dimethylpyrazole-4-sulfonamide
CID 29089791
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
4-[(2R)-butan-2-yl]-N-methyl-N-phenylbenzenesulfonamide
CID 925037
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 44822188
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide (CID 44822155) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)N(C)Cc2c(Br)cnn2C)cc1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide?
The InChIKey is HIZFCSGTCOTACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2S/c1-5-12(2)13-6-8-14(9-7-13)23(21,22)19(3)11-16-15(17)10-18-20(16)4/h6-10,12H,5,11H2,1-4H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide has a molecular weight of 400.34 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide is sourced from PubChem (CID 44822155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).