N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

C21H21N3O7S2 — CID 16935227

IUPACN-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)CC2)c1
InChIInChI=1S/C21H21N3O7S2/c1-32(28,29)15-3-2-4-16(12-15)33(30,31)24-9-7-13(8-10-24)19(25)22-14-5-6-17-18(11-14)21(27)23-20(17)26/h2-6,11-13H,7-10H2,1H3,(H,22,25)(H,23,26,27)
InChIKeyRWLRLSIBNDFLSV-UHFFFAOYSA-N
MW491.55 g/mol
LogP1.01
Rot. Bonds5

About N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16935227) has the molecular formula C21H21N3O7S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16935227
Molecular FormulaC21H21N3O7S2
Molecular Weight491.55 g/mol
Exact Mass491.08
IUPAC NameN-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)CC2)c1
InChIInChI=1S/C21H21N3O7S2/c1-32(28,29)15-3-2-4-16(12-15)33(30,31)24-9-7-13(8-10-24)19(25)22-14-5-6-17-18(11-14)21(27)23-20(17)26/h2-6,11-13H,7-10H2,1H3,(H,22,25)(H,23,26,27)
InChIKeyRWLRLSIBNDFLSV-UHFFFAOYSA-N
XLogP1.01
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935229
N-(1,3-dioxoisoindol-5-yl)cyclopentanecarboxamide
CID 17172079
1-acetyl-N-(3-methylsulfonylphenyl)piperidine-4-carboxamide
CID 33156130
1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 16935188
N-(9,10-dioxoanthracen-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831891
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
1-acetyl-N-(3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 31297742
1-(benzenesulfonyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidine-4-carboxamide
CID 26688012
N-(4-methoxynaphthalen-1-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828633
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935221
1-(2,4-dimethylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide
CID 26239250
1-(benzenesulfonyl)-N-[3-(2-methylpropanoylamino)phenyl]piperidine-4-carboxamide
CID 39131296

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (CID 16935227) is N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)CC2)c1.
What is the InChIKey of N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is RWLRLSIBNDFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S2/c1-32(28,29)15-3-2-4-16(12-15)33(30,31)24-9-7-13(8-10-24)19(25)22-14-5-6-17-18(11-14)21(27)23-20(17)26/h2-6,11-13H,7-10H2,1H3,(H,22,25)(H,23,26,27).
What are the key properties of N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 491.55 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16935227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).