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

C12H16N4O4S — CID 103943250

IUPAC2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC(C)c2ncn[nH]2)c1
InChIInChI=1S/C12H16N4O4S/c1-8(12-13-7-14-15-12)16-21(17,18)11-6-9(19-2)4-5-10(11)20-3/h4-8,16H,1-3H3,(H,13,14,15)
InChIKeyYUVSQGPEJHPTRD-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.86
Rot. Bonds6

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

2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 103943250) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID103943250
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC(C)c2ncn[nH]2)c1
InChIInChI=1S/C12H16N4O4S/c1-8(12-13-7-14-15-12)16-21(17,18)11-6-9(19-2)4-5-10(11)20-3/h4-8,16H,1-3H3,(H,13,14,15)
InChIKeyYUVSQGPEJHPTRD-UHFFFAOYSA-N
XLogP0.86
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943283
2,5-dimethoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 3852201
2,5-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22201159
2,5-dimethoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 40638726
2,5-dimethoxy-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 30404832
2,5-dimethoxy-N-pentan-2-ylbenzenesulfonamide
CID 2954841
N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886550
2,5-dimethoxy-N-[1-(4-propylphenyl)ethyl]benzenesulfonamide
CID 22204679
N-[1-(3,4-difluorophenyl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 43001312
2-amino-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281114
2,5-dimethoxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 19681907
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-1-sulfonamide
CID 103885404

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 103943250) is 2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NC(C)c2ncn[nH]2)c1.
What is the InChIKey of 2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is YUVSQGPEJHPTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-8(12-13-7-14-15-12)16-21(17,18)11-6-9(19-2)4-5-10(11)20-3/h4-8,16H,1-3H3,(H,13,14,15).
What are the key properties of 2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 103943250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).