N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide

C24H17ClN4O6 — CID 55936216

IUPACN-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
SMILESC[C@@H](C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C24H17ClN4O6/c1-13(28-23(32)17-6-4-8-19(29(34)35)20(17)24(28)33)21(30)27-18-7-3-2-5-16(18)22(31)26-15-11-9-14(25)10-12-15/h2-13H,1H3,(H,26,31)(H,27,30)/t13-/m0/s1
InChIKeyNHDYOGLLJHUREG-ZDUSSCGKSA-N
MW492.88 g/mol
LogP4.12
Rot. Bonds6

About N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide

N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide (PubChem CID 55936216) has the molecular formula C24H17ClN4O6 and a molecular weight of 492.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
PubChem CID55936216
Molecular FormulaC24H17ClN4O6
Molecular Weight492.88 g/mol
Exact Mass492.08
IUPAC NameN-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
SMILESC[C@@H](C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C24H17ClN4O6/c1-13(28-23(32)17-6-4-8-19(29(34)35)20(17)24(28)33)21(30)27-18-7-3-2-5-16(18)22(31)26-15-11-9-14(25)10-12-15/h2-13H,1H3,(H,26,31)(H,27,30)/t13-/m0/s1
InChIKeyNHDYOGLLJHUREG-ZDUSSCGKSA-N
XLogP4.12
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727456
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 43043205
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55610547
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727135
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide (CID 55936216) is N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide is C[C@@H](C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide?
The InChIKey is NHDYOGLLJHUREG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H17ClN4O6/c1-13(28-23(32)17-6-4-8-19(29(34)35)20(17)24(28)33)21(30)27-18-7-3-2-5-16(18)22(31)26-15-11-9-14(25)10-12-15/h2-13H,1H3,(H,26,31)(H,27,30)/t13-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide?
N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide has a molecular weight of 492.88 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide is sourced from PubChem (CID 55936216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).