(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane

C16H25NO2S — CID 95078889

IUPAC(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
SMILESCCCS(=O)(=O)N1CCCCC[C@H]1c1cccc(C)c1
InChIInChI=1S/C16H25NO2S/c1-3-12-20(18,19)17-11-6-4-5-10-16(17)15-9-7-8-14(2)13-15/h7-9,13,16H,3-6,10-12H2,1-2H3/t16-/m0/s1
InChIKeyUHUGFDVXGNFCJC-INIZCTEOSA-N
MW295.45 g/mol
LogP3.65
Rot. Bonds4

About (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane

(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane (PubChem CID 95078889) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane.

Molecular Properties

Compound Name(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
PubChem CID95078889
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
SMILESCCCS(=O)(=O)N1CCCCC[C@H]1c1cccc(C)c1
InChIInChI=1S/C16H25NO2S/c1-3-12-20(18,19)17-11-6-4-5-10-16(17)15-9-7-8-14(2)13-15/h7-9,13,16H,3-6,10-12H2,1-2H3/t16-/m0/s1
InChIKeyUHUGFDVXGNFCJC-INIZCTEOSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-1-propylsulfonylpyrrolidine
CID 61384264
(2S)-2-(4-methylphenyl)-1-propylsulfonylpyrrolidine
CID 51855861
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072812
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122
3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 3324124
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 51855807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane?
The IUPAC name of (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane (CID 95078889) is (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane.
What is the SMILES notation for (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane?
The canonical SMILES for (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane is CCCS(=O)(=O)N1CCCCC[C@H]1c1cccc(C)c1.
What is the InChIKey of (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane?
The InChIKey is UHUGFDVXGNFCJC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-12-20(18,19)17-11-6-4-5-10-16(17)15-9-7-8-14(2)13-15/h7-9,13,16H,3-6,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane?
(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane has a molecular weight of 295.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenyl)-1-propylsulfonylazepane is sourced from PubChem (CID 95078889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).