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

C15H23NO4S2 — CID 56800063

IUPAC1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C15H23NO4S2/c1-12-5-4-9-16(10-8-12)14-7-6-13(21(2,17)18)11-15(14)22(3,19)20/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyWKXQCABXIIJBDP-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.12
Rot. Bonds3

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

1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane (PubChem CID 56800063) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane.

Molecular Properties

Compound Name1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane
PubChem CID56800063
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C15H23NO4S2/c1-12-5-4-9-16(10-8-12)14-7-6-13(21(2,17)18)11-15(14)22(3,19)20/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyWKXQCABXIIJBDP-UHFFFAOYSA-N
XLogP2.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine
CID 17408554
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-ol
CID 22109063
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol
CID 47015654
1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine
CID 56797131
(2R,4S)-1-[2,4-bis(methylsulfonyl)phenyl]-2,4-dimethylpiperidine
CID 95981451
N-[1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-yl]propanamide
CID 47058453
N-[1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 47058432
4-[2,4-bis(methylsulfonyl)phenyl]-2,6-dimethylmorpholine
CID 42926998
1-(4-methyl-2-methylsulfonylphenyl)pyrrolidine
CID 168515392
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 25329772
1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one
CID 56809674

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane?
The IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane (CID 56800063) is 1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane.
What is the SMILES notation for 1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane?
The canonical SMILES for 1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane is CC1CCCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane?
The InChIKey is WKXQCABXIIJBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-12-5-4-9-16(10-8-12)14-7-6-13(21(2,17)18)11-15(14)22(3,19)20/h6-7,11-12H,4-5,8-10H2,1-3H3.
What are the key properties of 1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane?
1-[2,4-bis(methylsulfonyl)phenyl]-4-methylazepane has a molecular weight of 345.49 g/mol, XLogP of 2.12, 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]-4-methylazepane is sourced from PubChem (CID 56800063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).