N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide

C14H18BrN3O2S — CID 22208789

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCn2cc(Br)cn2)c(C)c1
InChIInChI=1S/C14H18BrN3O2S/c1-10-6-11(2)14(12(3)7-10)21(19,20)17-4-5-18-9-13(15)8-16-18/h6-9,17H,4-5H2,1-3H3
InChIKeyJBHKERDUGMLZQH-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.55
Rot. Bonds5

About N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 22208789) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID22208789
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCn2cc(Br)cn2)c(C)c1
InChIInChI=1S/C14H18BrN3O2S/c1-10-6-11(2)14(12(3)7-10)21(19,20)17-4-5-18-9-13(15)8-16-18/h6-9,17H,4-5H2,1-3H3
InChIKeyJBHKERDUGMLZQH-UHFFFAOYSA-N
XLogP2.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-trimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207248
N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-2,5-dimethylbenzenesulfonamide
CID 22208799
2,4,6-trimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 15943551
N-[2-(4-bromopyrazol-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 22208753
N-[2-(4-bromopyrazol-1-yl)ethyl]thiophene-2-sulfonamide
CID 22208778
N-[2-(4-aminopyrazol-1-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 115319875
N-[2-(4-aminopyrazol-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 115319861
2,4,6-trimethyl-N-[3-(3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207299
2,4,6-trimethyl-N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]benzenesulfonamide
CID 110641451
N-ethyl-2,4,6-trimethylbenzenesulfonamide;molecular hydrogen
CID 142348370
2-methoxy-5-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 99843579
4-methoxy-2,6-dimethyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 110716657

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide (CID 22208789) is N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCn2cc(Br)cn2)c(C)c1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is JBHKERDUGMLZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-10-6-11(2)14(12(3)7-10)21(19,20)17-4-5-18-9-13(15)8-16-18/h6-9,17H,4-5H2,1-3H3.
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 372.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 22208789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).