(3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C14H20N6O3S — CID 129264862

IUPAC(3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1cnc(S(C)(=O)=O)nc1)c1nn[nH]n1
InChIInChI=1S/C14H20N6O3S/c1-4-5-11(9(2)21)12(13-17-19-20-18-13)6-10-7-15-14(16-8-10)24(3,22)23/h7-8,11-12H,4-6H2,1-3H3,(H,17,18,19,20)/t11-,12+/m1/s1
InChIKeyOVDGVQSSGWLWCP-NEPJUHHUSA-N
MW352.42 g/mol
LogP0.72
Rot. Bonds8

About (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264862) has the molecular formula C14H20N6O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264862
Molecular FormulaC14H20N6O3S
Molecular Weight352.42 g/mol
Exact Mass352.13
IUPAC Name(3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1cnc(S(C)(=O)=O)nc1)c1nn[nH]n1
InChIInChI=1S/C14H20N6O3S/c1-4-5-11(9(2)21)12(13-17-19-20-18-13)6-10-7-15-14(16-8-10)24(3,22)23/h7-8,11-12H,4-6H2,1-3H3,(H,17,18,19,20)/t11-,12+/m1/s1
InChIKeyOVDGVQSSGWLWCP-NEPJUHHUSA-N
XLogP0.72
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264862) is (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCC[C@H](C(C)=O)[C@H](Cc1cnc(S(C)(=O)=O)nc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is OVDGVQSSGWLWCP-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N6O3S/c1-4-5-11(9(2)21)12(13-17-19-20-18-13)6-10-7-15-14(16-8-10)24(3,22)23/h7-8,11-12H,4-6H2,1-3H3,(H,17,18,19,20)/t11-,12+/m1/s1.
What are the key properties of (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 352.42 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).