2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane

C18H29NO3S — CID 86779105

IUPAC2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
SMILESCOc1ccc(C2CCCCCN2CCCCS(C)(=O)=O)cc1
InChIInChI=1S/C18H29NO3S/c1-22-17-11-9-16(10-12-17)18-8-4-3-5-13-19(18)14-6-7-15-23(2,20)21/h9-12,18H,3-8,13-15H2,1-2H3
InChIKeyPTXGVCFALCIYQC-UHFFFAOYSA-N
MW339.50 g/mol
LogP3.44
Rot. Bonds7

About 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane

2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane (PubChem CID 86779105) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
PubChem CID86779105
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Name2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
SMILESCOc1ccc(C2CCCCCN2CCCCS(C)(=O)=O)cc1
InChIInChI=1S/C18H29NO3S/c1-22-17-11-9-16(10-12-17)18-8-4-3-5-13-19(18)14-6-7-15-23(2,20)21/h9-12,18H,3-8,13-15H2,1-2H3
InChIKeyPTXGVCFALCIYQC-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
CID 52504509
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
CID 90608952
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
CID 18094941
1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane
CID 112803307
4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 90608958
4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid
CID 8834922
2-[2-[4-(4-methoxyphenoxy)phenyl]pyrrolidin-1-yl]acetic acid
CID 24845352
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
N,N-dibutyl-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 174948159
N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 60570471

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane?
The IUPAC name of 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane (CID 86779105) is 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane is COc1ccc(C2CCCCCN2CCCCS(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane?
The InChIKey is PTXGVCFALCIYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3S/c1-22-17-11-9-16(10-12-17)18-8-4-3-5-13-19(18)14-6-7-15-23(2,20)21/h9-12,18H,3-8,13-15H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane?
2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane has a molecular weight of 339.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane is sourced from PubChem (CID 86779105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).