4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide

C12H14Br2N4O2S — CID 106103937

IUPAC4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1ccc(CCNS(=O)(=O)c2c(Br)cc(N)cc2Br)n1
InChIInChI=1S/C12H14Br2N4O2S/c1-18-5-3-9(17-18)2-4-16-21(19,20)12-10(13)6-8(15)7-11(12)14/h3,5-7,16H,2,4,15H2,1H3
InChIKeySMOYNIIOBSATFH-UHFFFAOYSA-N
MW438.15 g/mol
LogP2.05
Rot. Bonds5

About 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide

4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 106103937) has the molecular formula C12H14Br2N4O2S and a molecular weight of 438.15 g/mol. Its IUPAC name is 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
PubChem CID106103937
Molecular FormulaC12H14Br2N4O2S
Molecular Weight438.15 g/mol
Exact Mass435.92
IUPAC Name4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1ccc(CCNS(=O)(=O)c2c(Br)cc(N)cc2Br)n1
InChIInChI=1S/C12H14Br2N4O2S/c1-18-5-3-9(17-18)2-4-16-21(19,20)12-10(13)6-8(15)7-11(12)14/h3,5-7,16H,2,4,15H2,1H3
InChIKeySMOYNIIOBSATFH-UHFFFAOYSA-N
XLogP2.05
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.15
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,6-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882267
2-amino-6-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103895
N-[2-(1-methylpyrazol-3-yl)ethyl]ethanesulfonamide
CID 104626606
3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103901
3-(aminomethyl)-4-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106106654
4-amino-3-methoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103943
3-bromo-2-N-[2-(1-methylpyrazol-3-yl)ethyl]pyridine-2,5-diamine
CID 114143843
2-bromo-5-(hydroxymethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide
CID 106106594
2-bromo-5-(methylaminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide
CID 106106635
N-[2-(1-methylpyrazol-3-yl)ethyl]-1-methylsulfonylpropan-2-amine
CID 104629114
2-(ethylamino)-N-[2-(1-methylpyrazol-3-yl)ethyl]pyridine-4-sulfonamide
CID 106106320
4-(ethylamino)-N-[2-(1-methylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide
CID 106106302

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide (CID 106103937) is 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide is Cn1ccc(CCNS(=O)(=O)c2c(Br)cc(N)cc2Br)n1.
What is the InChIKey of 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is SMOYNIIOBSATFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N4O2S/c1-18-5-3-9(17-18)2-4-16-21(19,20)12-10(13)6-8(15)7-11(12)14/h3,5-7,16H,2,4,15H2,1H3.
What are the key properties of 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 438.15 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106103937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).