N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide

C16H23N3O2S — CID 22771421

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N(C)Cc2cn(C)nc2C)cc1
InChIInChI=1S/C16H23N3O2S/c1-5-6-14-7-9-16(10-8-14)22(20,21)19(4)12-15-11-18(3)17-13(15)2/h7-11H,5-6,12H2,1-4H3
InChIKeyIMQHJHNHMZEURS-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.50
Rot. Bonds6

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide (PubChem CID 22771421) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide
PubChem CID22771421
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N(C)Cc2cn(C)nc2C)cc1
InChIInChI=1S/C16H23N3O2S/c1-5-6-14-7-9-16(10-8-14)22(20,21)19(4)12-15-11-18(3)17-13(15)2/h7-11H,5-6,12H2,1-4H3
InChIKeyIMQHJHNHMZEURS-UHFFFAOYSA-N
XLogP2.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide (CID 22771421) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)N(C)Cc2cn(C)nc2C)cc1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide?
The InChIKey is IMQHJHNHMZEURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-5-6-14-7-9-16(10-8-14)22(20,21)19(4)12-15-11-18(3)17-13(15)2/h7-11H,5-6,12H2,1-4H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide has a molecular weight of 321.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylbenzenesulfonamide is sourced from PubChem (CID 22771421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).