(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane

C22H29NO3S — CID 95078922

IUPAC(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
SMILESCOc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H29NO3S/c1-16-14-17(2)22(18(3)15-16)27(24,25)23-13-7-5-6-8-21(23)19-9-11-20(26-4)12-10-19/h9-12,14-15,21H,5-8,13H2,1-4H3/t21-/m0/s1
InChIKeySUAKAMKKGIFMIX-NRFANRHFSA-N
MW387.55 g/mol
LogP4.93
Rot. Bonds4

About (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane

(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane (PubChem CID 95078922) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
PubChem CID95078922
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
SMILESCOc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H29NO3S/c1-16-14-17(2)22(18(3)15-16)27(24,25)23-13-7-5-6-8-21(23)19-9-11-20(26-4)12-10-19/h9-12,14-15,21H,5-8,13H2,1-4H3/t21-/m0/s1
InChIKeySUAKAMKKGIFMIX-NRFANRHFSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26699022
1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
CID 53096243
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 75932086
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine
CID 51335671
(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502814
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane?
The IUPAC name of (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane (CID 95078922) is (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane is COc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane?
The InChIKey is SUAKAMKKGIFMIX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-16-14-17(2)22(18(3)15-16)27(24,25)23-13-7-5-6-8-21(23)19-9-11-20(26-4)12-10-19/h9-12,14-15,21H,5-8,13H2,1-4H3/t21-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane?
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane has a molecular weight of 387.55 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane is sourced from PubChem (CID 95078922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).