N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide

C14H18BrN3O2S — CID 44822163

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCCn1ncc(Br)c1CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18BrN3O2S/c1-4-18-14(13(15)9-16-18)10-17(3)21(19,20)12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3
InChIKeyUMEUEJYRQRUFAP-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.79
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 44822163) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID44822163
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCCn1ncc(Br)c1CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18BrN3O2S/c1-4-18-14(13(15)9-16-18)10-17(3)21(19,20)12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3
InChIKeyUMEUEJYRQRUFAP-UHFFFAOYSA-N
XLogP2.79
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide (CID 44822163) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide is CCn1ncc(Br)c1CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is UMEUEJYRQRUFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-4-18-14(13(15)9-16-18)10-17(3)21(19,20)12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 372.29 g/mol, XLogP of 2.79, 5 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]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 44822163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).