(2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane

C21H29NO2S2 — CID 93076646

IUPAC(2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
SMILESCc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C21H29NO2S2/c1-16-9-14-20(25-16)19-8-6-5-7-15-22(19)26(23,24)18-12-10-17(11-13-18)21(2,3)4/h9-14,19H,5-8,15H2,1-4H3/t19-/m0/s1
InChIKeyGJCLEWFPLQVGQJ-IBGZPJMESA-N
MW391.60 g/mol
LogP5.66
Rot. Bonds3

About (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane

(2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane (PubChem CID 93076646) has the molecular formula C21H29NO2S2 and a molecular weight of 391.60 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
PubChem CID93076646
Molecular FormulaC21H29NO2S2
Molecular Weight391.60 g/mol
Exact Mass391.16
IUPAC Name(2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
SMILESCc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C21H29NO2S2/c1-16-9-14-20(25-16)19-8-6-5-7-15-22(19)26(23,24)18-12-10-17(11-13-18)21(2,3)4/h9-14,19H,5-8,15H2,1-4H3/t19-/m0/s1
InChIKeyGJCLEWFPLQVGQJ-IBGZPJMESA-N
XLogP5.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 92502904
1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
CID 53096178
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 51856123
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219
2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5-methyl-1,3-thiazole
CID 57193110
(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2392292
[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312453
2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 92558030
(2S)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500923

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane?
The IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane (CID 93076646) is (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane.
What is the SMILES notation for (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane?
The canonical SMILES for (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane is Cc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane?
The InChIKey is GJCLEWFPLQVGQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29NO2S2/c1-16-9-14-20(25-16)19-8-6-5-7-15-22(19)26(23,24)18-12-10-17(11-13-18)21(2,3)4/h9-14,19H,5-8,15H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane?
(2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane has a molecular weight of 391.60 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane is sourced from PubChem (CID 93076646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).