N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C26H22N2O5S — CID 16827859

IUPACN-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H22N2O5S/c1-16-11-13-17(14-12-16)34(32,33)28-15-5-10-22(28)26(31)27-21-9-4-8-20-23(21)25(30)19-7-3-2-6-18(19)24(20)29/h2-4,6-9,11-14,22H,5,10,15H2,1H3,(H,27,31)
InChIKeyDTUWNPXMEYFEJP-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.56
Rot. Bonds4

About N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16827859) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16827859
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H22N2O5S/c1-16-11-13-17(14-12-16)34(32,33)28-15-5-10-22(28)26(31)27-21-9-4-8-20-23(21)25(30)19-7-3-2-6-18(19)24(20)29/h2-4,6-9,11-14,22H,5,10,15H2,1H3,(H,27,31)
InChIKeyDTUWNPXMEYFEJP-UHFFFAOYSA-N
XLogP3.56
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924891
(2S)-N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40972131
(2S)-N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40839279
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-(benzenesulfonyl)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 43926596
(2R)-N-(1,3-dioxoisoindol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40924024
(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide
CID 40924062
(2R)-1-(benzenesulfonyl)-N-(2,4-dimethylphenyl)piperidine-2-carboxamide
CID 8714416
(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24673596
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 1143211
(2S)-N-(4-bromo-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 41023465

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16827859) is N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DTUWNPXMEYFEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-16-11-13-17(14-12-16)34(32,33)28-15-5-10-22(28)26(31)27-21-9-4-8-20-23(21)25(30)19-7-3-2-6-18(19)24(20)29/h2-4,6-9,11-14,22H,5,10,15H2,1H3,(H,27,31).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16827859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).