3-tert-butyl-1-(4-methylphenyl)sulfonylazepane

C17H27NO2S — CID 171769023

IUPAC3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCC(C(C)(C)C)C2)cc1
InChIInChI=1S/C17H27NO2S/c1-14-8-10-16(11-9-14)21(19,20)18-12-6-5-7-15(13-18)17(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3
InChIKeyVAZIFWQLMKMIDR-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.83
Rot. Bonds2

About 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane

3-tert-butyl-1-(4-methylphenyl)sulfonylazepane (PubChem CID 171769023) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
PubChem CID171769023
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCC(C(C)(C)C)C2)cc1
InChIInChI=1S/C17H27NO2S/c1-14-8-10-16(11-9-14)21(19,20)18-12-6-5-7-15(13-18)17(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3
InChIKeyVAZIFWQLMKMIDR-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
CID 102048950

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane?
The IUPAC name of 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane (CID 171769023) is 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane.
What is the SMILES notation for 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane?
The canonical SMILES for 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane is Cc1ccc(S(=O)(=O)N2CCCCC(C(C)(C)C)C2)cc1.
What is the InChIKey of 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane?
The InChIKey is VAZIFWQLMKMIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-14-8-10-16(11-9-14)21(19,20)18-12-6-5-7-15(13-18)17(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane?
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane has a molecular weight of 309.47 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-methylphenyl)sulfonylazepane is sourced from PubChem (CID 171769023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).