2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane

C22H29NO2S — CID 53096220

IUPAC2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
SMILESCc1cccc(C2CCCCCN2S(=O)(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H29NO2S/c1-17(2)19-11-13-21(14-12-19)26(24,25)23-15-6-4-5-10-22(23)20-9-7-8-18(3)16-20/h7-9,11-14,16-17,22H,4-6,10,15H2,1-3H3
InChIKeyGQIIOEQMEXOAIG-UHFFFAOYSA-N
MW371.55 g/mol
LogP5.42
Rot. Bonds4

About 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane

2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane (PubChem CID 53096220) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
PubChem CID53096220
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
SMILESCc1cccc(C2CCCCCN2S(=O)(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H29NO2S/c1-17(2)19-11-13-21(14-12-19)26(24,25)23-15-6-4-5-10-22(23)20-9-7-8-18(3)16-20/h7-9,11-14,16-17,22H,4-6,10,15H2,1-3H3
InChIKeyGQIIOEQMEXOAIG-UHFFFAOYSA-N
XLogP5.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
4-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110871642
(2R)-2-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
CID 51856541
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
CID 95078889
3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116774
1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 95078996
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane?
The IUPAC name of 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane (CID 53096220) is 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane.
What is the SMILES notation for 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane?
The canonical SMILES for 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane is Cc1cccc(C2CCCCCN2S(=O)(=O)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane?
The InChIKey is GQIIOEQMEXOAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-17(2)19-11-13-21(14-12-19)26(24,25)23-15-6-4-5-10-22(23)20-9-7-8-18(3)16-20/h7-9,11-14,16-17,22H,4-6,10,15H2,1-3H3.
What are the key properties of 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane?
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane has a molecular weight of 371.55 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane is sourced from PubChem (CID 53096220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).