2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide

C13H16BrN3O2S — CID 47235685

IUPAC2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2cnn(C)c2)c(Br)c1
InChIInChI=1S/C13H16BrN3O2S/c1-10-3-4-13(12(14)7-10)20(18,19)16-6-5-11-8-15-17(2)9-11/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyXZZGXGGTTBYOFH-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.01
Rot. Bonds5

About 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide

2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 47235685) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID47235685
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2cnn(C)c2)c(Br)c1
InChIInChI=1S/C13H16BrN3O2S/c1-10-3-4-13(12(14)7-10)20(18,19)16-6-5-11-8-15-17(2)9-11/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyXZZGXGGTTBYOFH-UHFFFAOYSA-N
XLogP2.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dibromo-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47305787
4-(aminomethyl)-2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 106997056
2-bromo-4-methyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 37265711
4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 103697397
3-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 113225806
N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235671
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 55573437
4-(ethylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80685575
2-(aminomethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-3-sulfonamide
CID 106594742
4-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80689629
2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248631

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide (CID 47235685) is 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2cnn(C)c2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is XZZGXGGTTBYOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-10-3-4-13(12(14)7-10)20(18,19)16-6-5-11-8-15-17(2)9-11/h3-4,7-9,16H,5-6H2,1-2H3.
What are the key properties of 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 358.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 47235685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).