(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C21H20N4O8S — CID 55944611

IUPAC(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H20N4O8S/c1-13(24-20(27)16-6-3-7-17(25(29)30)18(16)21(24)28)19(26)22-14-4-2-5-15(12-14)34(31,32)23-8-10-33-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,22,26)/t13-/m0/s1
InChIKeyYNSRJSPMNXSCOG-ZDUSSCGKSA-N
MW488.48 g/mol
LogP1.24
Rot. Bonds6

About (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55944611) has the molecular formula C21H20N4O8S and a molecular weight of 488.48 g/mol. Its IUPAC name is (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55944611
Molecular FormulaC21H20N4O8S
Molecular Weight488.48 g/mol
Exact Mass488.10
IUPAC Name(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H20N4O8S/c1-13(24-20(27)16-6-3-7-17(25(29)30)18(16)21(24)28)19(26)22-14-4-2-5-15(12-14)34(31,32)23-8-10-33-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,22,26)/t13-/m0/s1
InChIKeyYNSRJSPMNXSCOG-ZDUSSCGKSA-N
XLogP1.24
TPSA156.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 3340504
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55339490
N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55610547
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42969797
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4015126
[(1S)-2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 98386271
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 3628990
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55944611) is (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is YNSRJSPMNXSCOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N4O8S/c1-13(24-20(27)16-6-3-7-17(25(29)30)18(16)21(24)28)19(26)22-14-4-2-5-15(12-14)34(31,32)23-8-10-33-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,22,26)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 488.48 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55944611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).