4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide

C18H27N3O2S — CID 26011051

IUPAC4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N(C)Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C18H27N3O2S/c1-7-13(2)16-8-10-17(11-9-16)24(22,23)20(5)12-18-14(3)19-21(6)15(18)4/h8-11,13H,7,12H2,1-6H3/t13-/m1/s1
InChIKeyPWRXVTIMZBMNCN-CYBMUJFWSA-N
MW349.50 g/mol
LogP3.37
Rot. Bonds6

About 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide

4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 26011051) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID26011051
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N(C)Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C18H27N3O2S/c1-7-13(2)16-8-10-17(11-9-16)24(22,23)20(5)12-18-14(3)19-21(6)15(18)4/h8-11,13H,7,12H2,1-6H3/t13-/m1/s1
InChIKeyPWRXVTIMZBMNCN-CYBMUJFWSA-N
XLogP3.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide (CID 26011051) is 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide is CC[C@@H](C)c1ccc(S(=O)(=O)N(C)Cc2c(C)nn(C)c2C)cc1.
What is the InChIKey of 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is PWRXVTIMZBMNCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-7-13(2)16-8-10-17(11-9-16)24(22,23)20(5)12-18-14(3)19-21(6)15(18)4/h8-11,13H,7,12H2,1-6H3/t13-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 349.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 26011051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).