3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide

C12H14BrN3O3S — CID 82872635

IUPAC3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccn(C)n2)cc1Br
InChIInChI=1S/C12H14BrN3O3S/c1-16-6-5-9(15-16)8-14-20(17,18)10-3-4-12(19-2)11(13)7-10/h3-7,14H,8H2,1-2H3
InChIKeyMKPYUHPLOJPAHR-UHFFFAOYSA-N
MW360.23 g/mol
LogP1.67
Rot. Bonds5

About 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide

3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 82872635) has the molecular formula C12H14BrN3O3S and a molecular weight of 360.23 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID82872635
Molecular FormulaC12H14BrN3O3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC Name3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccn(C)n2)cc1Br
InChIInChI=1S/C12H14BrN3O3S/c1-16-6-5-9(15-16)8-14-20(17,18)10-3-4-12(19-2)11(13)7-10/h3-7,14H,8H2,1-2H3
InChIKeyMKPYUHPLOJPAHR-UHFFFAOYSA-N
XLogP1.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 106546637
3-amino-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881548
4-(aminomethyl)-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882484
4-amino-2,6-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882267
3-amino-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881991
4-amino-3-methoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103943
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
4-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82873625
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596
3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872977
4-(ethylaminomethyl)-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82873365
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide (CID 82872635) is 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccn(C)n2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is MKPYUHPLOJPAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S/c1-16-6-5-9(15-16)8-14-20(17,18)10-3-4-12(19-2)11(13)7-10/h3-7,14H,8H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 360.23 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 82872635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).