4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C14H20N4O2S — CID 64519000

IUPAC4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1
InChIInChI=1S/C14H20N4O2S/c1-4-11(2)12-5-7-13(8-6-12)21(19,20)18(3)9-14-15-10-16-17-14/h5-8,10-11H,4,9H2,1-3H3,(H,15,16,17)
InChIKeyIBNKQGORHXSVHD-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.14
Rot. Bonds6

About 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64519000) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64519000
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1
InChIInChI=1S/C14H20N4O2S/c1-4-11(2)12-5-7-13(8-6-12)21(19,20)18(3)9-14-15-10-16-17-14/h5-8,10-11H,4,9H2,1-3H3,(H,15,16,17)
InChIKeyIBNKQGORHXSVHD-UHFFFAOYSA-N
XLogP2.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64519189
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518617
4-amino-3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 82844189
4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106919443
N-methyl-2-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidine-5-sulfonamide
CID 64516785
4-butan-2-yl-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzenesulfonamide
CID 44822142
N-methyl-2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 64512887
2-methyl-5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzamide
CID 64517256
4-butan-2-yl-N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methylbenzenesulfonamide
CID 44822214
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-butan-2-yl-N-methylbenzenesulfonamide
CID 44822155
4-butan-2-yl-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204133
4-[(2R)-butan-2-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 26011051

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64519000) is 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1.
What is the InChIKey of 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is IBNKQGORHXSVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-11(2)12-5-7-13(8-6-12)21(19,20)18(3)9-14-15-10-16-17-14/h5-8,10-11H,4,9H2,1-3H3,(H,15,16,17).
What are the key properties of 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64519000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).