1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine

C19H31NO3S — CID 43845535

IUPAC1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
SMILESCCCCCCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C
InChIInChI=1S/C19H31NO3S/c1-3-4-5-6-10-15-23-19-12-11-18(16-17(19)2)24(21,22)20-13-8-7-9-14-20/h11-12,16H,3-10,13-15H2,1-2H3
InChIKeyXAXUIROPOYPJBI-UHFFFAOYSA-N
MW353.53 g/mol
LogP4.52
Rot. Bonds9

About 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine

1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine (PubChem CID 43845535) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
PubChem CID43845535
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC Name1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
SMILESCCCCCCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C
InChIInChI=1S/C19H31NO3S/c1-3-4-5-6-10-15-23-19-12-11-18(16-17(19)2)24(21,22)20-13-8-7-9-14-20/h11-12,16H,3-10,13-15H2,1-2H3
InChIKeyXAXUIROPOYPJBI-UHFFFAOYSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15943754
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
CID 16645261
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 91669896
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 35203146
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 100671557
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 91670225
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585261
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 91670116
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6472617
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669821

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine?
The IUPAC name of 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine (CID 43845535) is 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine is CCCCCCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C.
What is the InChIKey of 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine?
The InChIKey is XAXUIROPOYPJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3S/c1-3-4-5-6-10-15-23-19-12-11-18(16-17(19)2)24(21,22)20-13-8-7-9-14-20/h11-12,16H,3-10,13-15H2,1-2H3.
What are the key properties of 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine?
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine has a molecular weight of 353.53 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 43845535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).