N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide

C11H13BrN4O2S — CID 79531351

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cn[nH]c2N)ccc1Br
InChIInChI=1S/C11H13BrN4O2S/c1-7-4-9(2-3-10(7)12)19(17,18)15-6-8-5-14-16-11(8)13/h2-5,15H,6H2,1H3,(H3,13,14,16)
InChIKeyYEQRNEWGZUTEEF-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.54
Rot. Bonds4

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide (PubChem CID 79531351) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide
PubChem CID79531351
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cn[nH]c2N)ccc1Br
InChIInChI=1S/C11H13BrN4O2S/c1-7-4-9(2-3-10(7)12)19(17,18)15-6-8-5-14-16-11(8)13/h2-5,15H,6H2,1H3,(H3,13,14,16)
InChIKeyYEQRNEWGZUTEEF-UHFFFAOYSA-N
XLogP1.54
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 79530004
4-bromo-3-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 107650037
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844889
3-amino-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61126378
4-bromo-3-methyl-N-(4-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 113237166
N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-methylpyrazole-4-sulfonamide
CID 79530011
N-[(5-amino-1H-pyrazol-4-yl)methyl]methanesulfonamide
CID 79530915
N-[(5-amino-1H-pyrazol-4-yl)methyl]ethanesulfonamide
CID 79530165
N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
CID 79529225
3-fluoro-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 54896485
6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62151905
4-methyl-3-(methylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015484

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide (CID 79531351) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCc2cn[nH]c2N)ccc1Br.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide?
The InChIKey is YEQRNEWGZUTEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-7-4-9(2-3-10(7)12)19(17,18)15-6-8-5-14-16-11(8)13/h2-5,15H,6H2,1H3,(H3,13,14,16).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide has a molecular weight of 345.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide is sourced from PubChem (CID 79531351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).