(3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine

C15H23NO4S2 — CID 95156648

IUPAC(3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C15H23NO4S2/c1-11-6-5-7-16(10-11)22(19,20)15-9-12(2)8-14(13(15)3)21(4,17)18/h8-9,11H,5-7,10H2,1-4H3/t11-/m1/s1
InChIKeyHFCGVGXCEWOULV-LLVKDONJSA-N
MW345.49 g/mol
LogP2.13
Rot. Bonds3

About (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine

(3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine (PubChem CID 95156648) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine
PubChem CID95156648
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name(3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C15H23NO4S2/c1-11-6-5-7-16(10-11)22(19,20)15-9-12(2)8-14(13(15)3)21(4,17)18/h8-9,11H,5-7,10H2,1-4H3/t11-/m1/s1
InChIKeyHFCGVGXCEWOULV-LLVKDONJSA-N
XLogP2.13
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline
CID 62149868
[5-chloro-2-methyl-3-(3-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 82885080
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 3144185
(3R)-1-(2,4-dichlorophenyl)sulfonyl-3-methylpiperidine
CID 27210471
6-fluoro-2,4-dimethyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107325512
2-[(3R)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132831
2-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43342652
2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132830
2,3-dimethyl-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43109484

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine?
The IUPAC name of (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine (CID 95156648) is (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine?
The canonical SMILES for (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine is Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1.
What is the InChIKey of (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine?
The InChIKey is HFCGVGXCEWOULV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-11-6-5-7-16(10-11)22(19,20)15-9-12(2)8-14(13(15)3)21(4,17)18/h8-9,11H,5-7,10H2,1-4H3/t11-/m1/s1.
What are the key properties of (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine?
(3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine has a molecular weight of 345.49 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 95156648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).