2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide

C23H36N4O4S — CID 92888158

IUPAC2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCC[C@H](C)N3CCCC3)CC2)cc1
InChIInChI=1S/C23H36N4O4S/c1-18(26-13-3-4-14-26)9-12-24-23(29)17-20-10-15-27(16-11-20)32(30,31)22-7-5-21(6-8-22)25-19(2)28/h5-8,18,20H,3-4,9-17H2,1-2H3,(H,24,29)(H,25,28)/t18-/m0/s1
InChIKeyMHOWCWFAFPSEKL-SFHVURJKSA-N
MW464.63 g/mol
LogP2.43
Rot. Bonds9

About 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide

2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide (PubChem CID 92888158) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
PubChem CID92888158
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC Name2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCC[C@H](C)N3CCCC3)CC2)cc1
InChIInChI=1S/C23H36N4O4S/c1-18(26-13-3-4-14-26)9-12-24-23(29)17-20-10-15-27(16-11-20)32(30,31)22-7-5-21(6-8-22)25-19(2)28/h5-8,18,20H,3-4,9-17H2,1-2H3,(H,24,29)(H,25,28)/t18-/m0/s1
InChIKeyMHOWCWFAFPSEKL-SFHVURJKSA-N
XLogP2.43
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-butylacetamide
CID 46294919
2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 92888154
2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 50768020
4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 95065270
N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 95088784
4-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-phenylpiperidine-1-carboxamide
CID 95065266
2-cyclopentyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7926292
1-(4-acetamidophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 113002804
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 50767882
N-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119974725
N-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 26947333

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
The IUPAC name of 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide (CID 92888158) is 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide.
What is the SMILES notation for 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
The canonical SMILES for 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCC[C@H](C)N3CCCC3)CC2)cc1.
What is the InChIKey of 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
The InChIKey is MHOWCWFAFPSEKL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-18(26-13-3-4-14-26)9-12-24-23(29)17-20-10-15-27(16-11-20)32(30,31)22-7-5-21(6-8-22)25-19(2)28/h5-8,18,20H,3-4,9-17H2,1-2H3,(H,24,29)(H,25,28)/t18-/m0/s1.
What are the key properties of 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?
2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide has a molecular weight of 464.63 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide is sourced from PubChem (CID 92888158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).