N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide

C27H27N3O4S — CID 167860162

IUPACN-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)C(=O)NCc3ccccc34)cc2)cc1
InChIInChI=1S/C27H27N3O4S/c1-19(31)29-23-10-6-20(7-11-23)21-8-12-24(13-9-21)35(33,34)30-16-14-27(15-17-30)25-5-3-2-4-22(25)18-28-26(27)32/h2-13H,14-18H2,1H3,(H,28,32)(H,29,31)
InChIKeyQPNYAYMAXCJFCZ-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.66
Rot. Bonds4

About N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide

N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide (PubChem CID 167860162) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide
PubChem CID167860162
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)C(=O)NCc3ccccc34)cc2)cc1
InChIInChI=1S/C27H27N3O4S/c1-19(31)29-23-10-6-20(7-11-23)21-8-12-24(13-9-21)35(33,34)30-16-14-27(15-17-30)25-5-3-2-4-22(25)18-28-26(27)32/h2-13H,14-18H2,1H3,(H,28,32)(H,29,31)
InChIKeyQPNYAYMAXCJFCZ-UHFFFAOYSA-N
XLogP3.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
CID 26401018
N-[4-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]phenyl]acetamide
CID 27396707
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
N-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119974725
N-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 3497946
N-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 26947333
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide (CID 167860162) is N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)C(=O)NCc3ccccc34)cc2)cc1.
What is the InChIKey of N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide?
The InChIKey is QPNYAYMAXCJFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-19(31)29-23-10-6-20(7-11-23)21-8-12-24(13-9-21)35(33,34)30-16-14-27(15-17-30)25-5-3-2-4-22(25)18-28-26(27)32/h2-13H,14-18H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide?
N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-oxospiro[1,2-dihydroisoquinoline-4,4'-piperidine]-1'-yl)sulfonylphenyl]phenyl]acetamide is sourced from PubChem (CID 167860162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).