2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C11H12Br2N4O2S — CID 103943221

IUPAC2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NC(C)c2ncn[nH]2)cc1Br
InChIInChI=1S/C11H12Br2N4O2S/c1-6-3-9(13)10(4-8(6)12)20(18,19)17-7(2)11-14-5-15-16-11/h3-5,7,17H,1-2H3,(H,14,15,16)
InChIKeyVPIZZYSOPUNASX-UHFFFAOYSA-N
MW424.12 g/mol
LogP2.68
Rot. Bonds4

About 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 103943221) has the molecular formula C11H12Br2N4O2S and a molecular weight of 424.12 g/mol. Its IUPAC name is 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID103943221
Molecular FormulaC11H12Br2N4O2S
Molecular Weight424.12 g/mol
Exact Mass421.90
IUPAC Name2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NC(C)c2ncn[nH]2)cc1Br
InChIInChI=1S/C11H12Br2N4O2S/c1-6-3-9(13)10(4-8(6)12)20(18,19)17-7(2)11-14-5-15-16-11/h3-5,7,17H,1-2H3,(H,14,15,16)
InChIKeyVPIZZYSOPUNASX-UHFFFAOYSA-N
XLogP2.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.12
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283754
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281139
5-bromo-2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 106283477
2-amino-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281114
2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106283941
2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide
CID 106283959
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103885398
2-bromo-4,6-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282347
2,5-dibromo-4-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
CID 103947083
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283753
2,5-dibromo-4-methyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 107864152
4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 114168203

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 103943221) is 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NC(C)c2ncn[nH]2)cc1Br.
What is the InChIKey of 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is VPIZZYSOPUNASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N4O2S/c1-6-3-9(13)10(4-8(6)12)20(18,19)17-7(2)11-14-5-15-16-11/h3-5,7,17H,1-2H3,(H,14,15,16).
What are the key properties of 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 424.12 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 103943221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).