3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine

C19H23NO5S2 — CID 118445029

IUPAC3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine
SMILESCc1cccc(S(=O)(=O)[C@@]2(C)CCO[C@H](c3cncc(S(C)(=O)=O)c3)C2)c1
InChIInChI=1S/C19H23NO5S2/c1-14-5-4-6-16(9-14)27(23,24)19(2)7-8-25-18(11-19)15-10-17(13-20-12-15)26(3,21)22/h4-6,9-10,12-13,18H,7-8,11H2,1-3H3/t18-,19-/m0/s1
InChIKeyIMPDAWNGRNNEGA-OALUTQOASA-N
MW409.53 g/mol
LogP2.88
Rot. Bonds4

About 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine

3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine (PubChem CID 118445029) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine
PubChem CID118445029
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Name3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine
SMILESCc1cccc(S(=O)(=O)[C@@]2(C)CCO[C@H](c3cncc(S(C)(=O)=O)c3)C2)c1
InChIInChI=1S/C19H23NO5S2/c1-14-5-4-6-16(9-14)27(23,24)19(2)7-8-25-18(11-19)15-10-17(13-20-12-15)26(3,21)22/h4-6,9-10,12-13,18H,7-8,11H2,1-3H3/t18-,19-/m0/s1
InChIKeyIMPDAWNGRNNEGA-OALUTQOASA-N
XLogP2.88
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-(3-methylphenyl)sulfonyloxane
CID 118443624
(2S,4S)-2-(4-chlorophenyl)-4-methyl-4-(3-methylphenyl)sulfonyloxane
CID 118443628
4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane
CID 118443654
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247
1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
CID 126764384
2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane
CID 118432522
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
CID 118432472
3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
CID 118434447
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine?
The IUPAC name of 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine (CID 118445029) is 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine is Cc1cccc(S(=O)(=O)[C@@]2(C)CCO[C@H](c3cncc(S(C)(=O)=O)c3)C2)c1.
What is the InChIKey of 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine?
The InChIKey is IMPDAWNGRNNEGA-OALUTQOASA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-14-5-4-6-16(9-14)27(23,24)19(2)7-8-25-18(11-19)15-10-17(13-20-12-15)26(3,21)22/h4-6,9-10,12-13,18H,7-8,11H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine?
3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine has a molecular weight of 409.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 118445029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).