2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid

C16H20N4O6S — CID 70566042

IUPAC2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)OC(CC(=O)O)CC(CS(=O)(=O)c2nnnn2-c2ccccc2)O1
InChIInChI=1S/C16H20N4O6S/c1-16(2)25-12(9-14(21)22)8-13(26-16)10-27(23,24)15-17-18-19-20(15)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,21,22)
InChIKeyLCYNZIKTEJKGPC-UHFFFAOYSA-N
MW396.43 g/mol
LogP0.82
Rot. Bonds6

About 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid

2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid (PubChem CID 70566042) has the molecular formula C16H20N4O6S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid
PubChem CID70566042
Molecular FormulaC16H20N4O6S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)OC(CC(=O)O)CC(CS(=O)(=O)c2nnnn2-c2ccccc2)O1
InChIInChI=1S/C16H20N4O6S/c1-16(2)25-12(9-14(21)22)8-13(26-16)10-27(23,24)15-17-18-19-20(15)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,21,22)
InChIKeyLCYNZIKTEJKGPC-UHFFFAOYSA-N
XLogP0.82
TPSA133.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 56602336
2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70557364
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate
CID 86762033
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 91469068
5-[[(3aS,4S,6S,6aS)-6-methylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]methylsulfonyl]-1-phenyltetrazole
CID 46854168
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
CID 50992481
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
CID 18716197
[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
CID 71475268
[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
CID 25228063
2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
CID 54530252
2-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]pyrrolidine-1-carboxamide
CID 162445787
5-[(2S)-2-methylbutyl]sulfonyl-1-phenyltetrazole
CID 10707883

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid (CID 70566042) is 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid is CC1(C)OC(CC(=O)O)CC(CS(=O)(=O)c2nnnn2-c2ccccc2)O1.
What is the InChIKey of 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid?
The InChIKey is LCYNZIKTEJKGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6S/c1-16(2)25-12(9-14(21)22)8-13(26-16)10-27(23,24)15-17-18-19-20(15)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid?
2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid has a molecular weight of 396.43 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 70566042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).