4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide

C28H26N2O5S — CID 92848131

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)C1
InChIInChI=1S/C28H26N2O5S/c1-17-14-18(2)16-30(15-17)36(34,35)20-12-10-19(11-13-20)28(33)29-24-9-5-8-23-25(24)27(32)22-7-4-3-6-21(22)26(23)31/h3-13,17-18H,14-16H2,1-2H3,(H,29,33)/t17-,18-/m1/s1
InChIKeyFIXVMUDJEAPWBN-QZTJIDSGSA-N
MW502.59 g/mol
LogP4.38
Rot. Bonds4

About 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide (PubChem CID 92848131) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide
PubChem CID92848131
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)C1
InChIInChI=1S/C28H26N2O5S/c1-17-14-18(2)16-30(15-17)36(34,35)20-12-10-19(11-13-20)28(33)29-24-9-5-8-23-25(24)27(32)22-7-4-3-6-21(22)26(23)31/h3-13,17-18H,14-16H2,1-2H3,(H,29,33)/t17-,18-/m1/s1
InChIKeyFIXVMUDJEAPWBN-QZTJIDSGSA-N
XLogP4.38
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.38
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

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide
CID 3497381
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112835248
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713920
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713922
N-(2,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7788396
N-[(2S)-butan-2-yl]-2-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]benzamide
CID 51707771
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55614333
N-(2-chloro-4-methylphenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18225328
2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 46543355
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 8930746
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-pentan-3-ylbenzamide
CID 2623059

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide (CID 92848131) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)C1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide?
The InChIKey is FIXVMUDJEAPWBN-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-17-14-18(2)16-30(15-17)36(34,35)20-12-10-19(11-13-20)28(33)29-24-9-5-8-23-25(24)27(32)22-7-4-3-6-21(22)26(23)31/h3-13,17-18H,14-16H2,1-2H3,(H,29,33)/t17-,18-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide has a molecular weight of 502.59 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(9,10-dioxoanthracen-1-yl)benzamide is sourced from PubChem (CID 92848131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).