3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one

C13H16N4O3S — CID 50992481

IUPAC3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C13H16N4O3S/c1-13(2,3)11(18)9-21(19,20)12-14-15-16-17(12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyWAVSQXIVGQWEJW-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.05
Rot. Bonds4

About 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one

3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one (PubChem CID 50992481) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
PubChem CID50992481
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C13H16N4O3S/c1-13(2,3)11(18)9-21(19,20)12-14-15-16-17(12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyWAVSQXIVGQWEJW-UHFFFAOYSA-N
XLogP1.05
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate
CID 54752705
5-[(2S)-2-methylbutyl]sulfonyl-1-phenyltetrazole
CID 10707883
3-(1-phenyltetrazol-5-yl)sulfonylpropanenitrile
CID 3242053
2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70566042
methyl 26-(2,2-dimethylpropanoyloxy)-2-[(2S)-1-(1-phenyltetrazol-5-yl)sulfonylpropan-2-yl]hexacosanoate
CID 90126601
5-[2-(4-fluorophenyl)ethylsulfonyl]-1-phenyltetrazole
CID 56965739
5-(3-nitropropylsulfonyl)-1-phenyltetrazole
CID 72722820
[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
CID 71475268
2-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]pyrrolidine-1-carboxamide
CID 162445787
methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate
CID 60631997
2-[tert-butyl-[(1-phenyltetrazol-5-yl)methyl]amino]acetic acid
CID 79263009
1-phenyl-5-[1-(1-phenyltetrazol-5-yl)sulfonylbutyl]tetrazole
CID 134982793

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one (CID 50992481) is 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one is CC(C)(C)C(=O)CS(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one?
The InChIKey is WAVSQXIVGQWEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-13(2,3)11(18)9-21(19,20)12-14-15-16-17(12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one?
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one has a molecular weight of 308.36 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one is sourced from PubChem (CID 50992481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).