1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine

C14H21NO4S2 — CID 17408554

IUPAC1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)C1
InChIInChI=1S/C14H21NO4S2/c1-11-5-4-8-15(10-11)13-7-6-12(20(2,16)17)9-14(13)21(3,18)19/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyBLFFYPIKRLRFJW-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.73
Rot. Bonds3

About 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine

1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine (PubChem CID 17408554) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine
PubChem CID17408554
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)C1
InChIInChI=1S/C14H21NO4S2/c1-11-5-4-8-15(10-11)13-7-6-12(20(2,16)17)9-14(13)21(3,18)19/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyBLFFYPIKRLRFJW-UHFFFAOYSA-N
XLogP1.73
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane
CID 56800063
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol
CID 47015654
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-ol
CID 22109063
4-[2,4-bis(methylsulfonyl)phenyl]-2,6-dimethylmorpholine
CID 42926998
1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine
CID 56797131
(2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine
CID 95981451
2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline
CID 62149868
N-cyclopropyl-1-(2-methylsulfonyl-4-sulfamoylphenyl)piperidine-3-carboxamide
CID 56578586
N-[1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-yl]propanamide
CID 47058453
4-amino-N-methyl-3-(3-methylpiperidin-1-yl)benzenesulfonamide
CID 82898767
N-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370719
N-[1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 47058432

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine?
The IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine (CID 17408554) is 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine.
What is the SMILES notation for 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine?
The canonical SMILES for 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine is CC1CCCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)C1.
What is the InChIKey of 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine?
The InChIKey is BLFFYPIKRLRFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-11-5-4-8-15(10-11)13-7-6-12(20(2,16)17)9-14(13)21(3,18)19/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine?
1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine has a molecular weight of 331.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine is sourced from PubChem (CID 17408554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).