1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide

C12H15BrN4O2S — CID 106088124

IUPAC1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide
SMILESCc1c(Br)cccc1NS(=O)(=O)c1cnn(CCN)c1
InChIInChI=1S/C12H15BrN4O2S/c1-9-11(13)3-2-4-12(9)16-20(18,19)10-7-15-17(8-10)6-5-14/h2-4,7-8,16H,5-6,14H2,1H3
InChIKeyCGRQOLGDRPDEAU-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.71
Rot. Bonds5

About 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide

1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide (PubChem CID 106088124) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide
PubChem CID106088124
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide
SMILESCc1c(Br)cccc1NS(=O)(=O)c1cnn(CCN)c1
InChIInChI=1S/C12H15BrN4O2S/c1-9-11(13)3-2-4-12(9)16-20(18,19)10-7-15-17(8-10)6-5-14/h2-4,7-8,16H,5-6,14H2,1H3
InChIKeyCGRQOLGDRPDEAU-UHFFFAOYSA-N
XLogP1.71
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide?
The IUPAC name of 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide (CID 106088124) is 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide is Cc1c(Br)cccc1NS(=O)(=O)c1cnn(CCN)c1.
What is the InChIKey of 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide?
The InChIKey is CGRQOLGDRPDEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-9-11(13)3-2-4-12(9)16-20(18,19)10-7-15-17(8-10)6-5-14/h2-4,7-8,16H,5-6,14H2,1H3.
What are the key properties of 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide?
1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide has a molecular weight of 359.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 106088124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).