1-(4-butoxyphenyl)sulfonylazepane

C16H25NO3S — CID 2059472

IUPAC1-(4-butoxyphenyl)sulfonylazepane
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H25NO3S/c1-2-3-14-20-15-8-10-16(11-9-15)21(18,19)17-12-6-4-5-7-13-17/h8-11H,2-7,12-14H2,1H3
InChIKeyPQXXRAIZSOBPNK-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.43
Rot. Bonds6

About 1-(4-butoxyphenyl)sulfonylazepane

1-(4-butoxyphenyl)sulfonylazepane (PubChem CID 2059472) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-butoxyphenyl)sulfonylazepane
PubChem CID2059472
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(4-butoxyphenyl)sulfonylazepane
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H25NO3S/c1-2-3-14-20-15-8-10-16(11-9-15)21(18,19)17-12-6-4-5-7-13-17/h8-11H,2-7,12-14H2,1H3
InChIKeyPQXXRAIZSOBPNK-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-butoxyphenyl)sulfonylazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Propoxybenzenesulfonamide
CID 21978067
4-Butoxybenzenesulfonamide
CID 2049187
(3S)-1-((4-(but-2-yn-1-yloxy)phenyl)sulfonyl)pyrrolidine-3-thiol
CID 9861547
4-Ethoxybenzenesulfonamide
CID 3724005
Thiol-arylsulfonamide, 4b
CID 16739287
Thiol-arylsulfonamide, 4a
CID 25138244
1-[(4-Methoxyphenyl)sulfonyl]-4-(pyrrolidin-1-yl)piperidine
CID 1121648
1-(4-Methoxy-benzenesulfonyl)-2-methyl-piperidine
CID 2843045
4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
CID 715058
N,N-diethyl-4-phenoxybenzenesulfonamide
CID 802736
4-(3-Piperidin-1-ylpropoxy)benzenesulfonamide
CID 70685675
Thiol-arylsulfonamide, 4d
CID 25138245

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)sulfonylazepane?
The IUPAC name of 1-(4-butoxyphenyl)sulfonylazepane (CID 2059472) is 1-(4-butoxyphenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-butoxyphenyl)sulfonylazepane?
The canonical SMILES for 1-(4-butoxyphenyl)sulfonylazepane is CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)sulfonylazepane?
The InChIKey is PQXXRAIZSOBPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-2-3-14-20-15-8-10-16(11-9-15)21(18,19)17-12-6-4-5-7-13-17/h8-11H,2-7,12-14H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)sulfonylazepane?
1-(4-butoxyphenyl)sulfonylazepane has a molecular weight of 311.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)sulfonylazepane is sourced from PubChem (CID 2059472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).