(2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one

C26H24N2O5S — CID 139253605

IUPAC(2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one
SMILESCC1=CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](Cc2ccccc2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-19-18-27(34(32,33)23-14-12-22(13-15-23)28(30)31)25(17-21-10-6-3-7-11-21)26(29)24(19)16-20-8-4-2-5-9-20/h2-15,18,24-25H,16-17H2,1H3/t24?,25-/m0/s1
InChIKeyCGDVTADRUUKILT-BBMPLOMVSA-N
MW476.55 g/mol
LogP4.54
Rot. Bonds7

About (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one

(2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one (PubChem CID 139253605) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one.

Molecular Properties

Compound Name(2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one
PubChem CID139253605
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name(2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one
SMILESCC1=CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](Cc2ccccc2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-19-18-27(34(32,33)23-14-12-22(13-15-23)28(30)31)25(17-21-10-6-3-7-11-21)26(29)24(19)16-20-8-4-2-5-9-20/h2-15,18,24-25H,16-17H2,1H3/t24?,25-/m0/s1
InChIKeyCGDVTADRUUKILT-BBMPLOMVSA-N
XLogP4.54
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 74955238
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide
CID 46227655
[(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
CID 15857496
(3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one
CID 139253608
N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 102293017
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione
CID 158923497
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one?
The IUPAC name of (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one (CID 139253605) is (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one.
What is the SMILES notation for (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one?
The canonical SMILES for (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one is CC1=CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](Cc2ccccc2)C(=O)C1Cc1ccccc1.
What is the InChIKey of (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one?
The InChIKey is CGDVTADRUUKILT-BBMPLOMVSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-19-18-27(34(32,33)23-14-12-22(13-15-23)28(30)31)25(17-21-10-6-3-7-11-21)26(29)24(19)16-20-8-4-2-5-9-20/h2-15,18,24-25H,16-17H2,1H3/t24?,25-/m0/s1.
What are the key properties of (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one?
(2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one has a molecular weight of 476.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one is sourced from PubChem (CID 139253605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).