4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

C16H23N3O2S — CID 22209366

IUPAC4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N3O2S/c1-12-13(11-19(5)18-12)10-17-22(20,21)15-8-6-14(7-9-15)16(2,3)4/h6-9,11,17H,10H2,1-5H3
InChIKeyGOKHOUJWHFRLNB-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.50
Rot. Bonds4

About 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 22209366) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID22209366
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N3O2S/c1-12-13(11-19(5)18-12)10-17-22(20,21)15-8-6-14(7-9-15)16(2,3)4/h6-9,11,17H,10H2,1-5H3
InChIKeyGOKHOUJWHFRLNB-UHFFFAOYSA-N
XLogP2.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990135
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 22209374
3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115989030
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide
CID 115989044
5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 19575260
4-tert-butyl-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207319
4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide
CID 3673716
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-5-(methylaminomethyl)furan-3-sulfonamide
CID 106076914
5-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 106076963
5-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 113383282
1-[4-(aminomethyl)phenyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanesulfonamide
CID 115989498

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (CID 22209366) is 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1nn(C)cc1CNS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is GOKHOUJWHFRLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12-13(11-19(5)18-12)10-17-22(20,21)15-8-6-14(7-9-15)16(2,3)4/h6-9,11,17H,10H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 321.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 22209366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).