2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide

C19H28N2O5S — CID 90592559

IUPAC2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCCCCOc1ccc(C(=O)N2CCC(S(=O)(=O)CC(=O)NC)CC2)cc1
InChIInChI=1S/C19H28N2O5S/c1-3-4-13-26-16-7-5-15(6-8-16)19(23)21-11-9-17(10-12-21)27(24,25)14-18(22)20-2/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,22)
InChIKeyAWWPCTCQDNTIIK-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.63
Rot. Bonds8

About 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide

2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide (PubChem CID 90592559) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
PubChem CID90592559
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCCCCOc1ccc(C(=O)N2CCC(S(=O)(=O)CC(=O)NC)CC2)cc1
InChIInChI=1S/C19H28N2O5S/c1-3-4-13-26-16-7-5-15(6-8-16)19(23)21-11-9-17(10-12-21)27(24,25)14-18(22)20-2/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,22)
InChIKeyAWWPCTCQDNTIIK-UHFFFAOYSA-N
XLogP1.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.63
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

2-[1-[4-(2-methoxyethoxy)benzoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592646
2-[1-(4-methoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592519
2-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592562
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543778
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
N-methyl-2-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]sulfonylacetamide
CID 90592568
N-methyl-2-[1-(pyridine-3-carbonyl)piperidin-4-yl]sulfonylacetamide
CID 90592506
2-[1-(3-iodobenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592768
1-(4-heptoxybenzoyl)piperidine-4-carbohydrazide
CID 54794046
2-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592548
[3-(methylamino)piperidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119492407
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
The IUPAC name of 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide (CID 90592559) is 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide.
What is the SMILES notation for 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
The canonical SMILES for 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide is CCCCOc1ccc(C(=O)N2CCC(S(=O)(=O)CC(=O)NC)CC2)cc1.
What is the InChIKey of 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
The InChIKey is AWWPCTCQDNTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-3-4-13-26-16-7-5-15(6-8-16)19(23)21-11-9-17(10-12-21)27(24,25)14-18(22)20-2/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,22).
What are the key properties of 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide has a molecular weight of 396.51 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide is sourced from PubChem (CID 90592559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).