1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C23H35N3O5S — CID 55954196

IUPAC1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C23H35N3O5S/c1-31-18-6-13-24-22(27)19-11-16-25(17-12-19)23(28)20-7-9-21(10-8-20)32(29,30)26-14-4-2-3-5-15-26/h7-10,19H,2-6,11-18H2,1H3,(H,24,27)
InChIKeyVNGPKHHZXJDABK-UHFFFAOYSA-N
MW465.62 g/mol
LogP2.26
Rot. Bonds8

About 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 55954196) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID55954196
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC Name1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C23H35N3O5S/c1-31-18-6-13-24-22(27)19-11-16-25(17-12-19)23(28)20-7-9-21(10-8-20)32(29,30)26-14-4-2-3-5-15-26/h7-10,19H,2-6,11-18H2,1H3,(H,24,27)
InChIKeyVNGPKHHZXJDABK-UHFFFAOYSA-N
XLogP2.26
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2295277
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 20973095
N-(3-methoxypropyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 125145382
1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 43066542
N-(3-methoxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3156754
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55953557
1-(3,5-dimethoxybenzoyl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 46471462
N-(3-methoxypropyl)-1-(9-oxofluorene-2-carbonyl)piperidine-4-carboxamide
CID 55953433
N-(3-methoxypropyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126490
N-(3-methoxypropyl)-1-[3-[(4-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxamide
CID 55954327
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 6499036
N-(3-methoxypropyl)-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
CID 113003294

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 55954196) is 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is VNGPKHHZXJDABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-31-18-6-13-24-22(27)19-11-16-25(17-12-19)23(28)20-7-9-21(10-8-20)32(29,30)26-14-4-2-3-5-15-26/h7-10,19H,2-6,11-18H2,1H3,(H,24,27).
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 55954196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).