N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C22H21N3O7S — CID 55610547

IUPACN-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H21N3O7S/c1-13(24-21(27)17-7-4-8-18(25(29)30)19(17)22(24)28)20(26)23-14-9-11-16(12-10-14)33(31,32)15-5-2-3-6-15/h4,7-13,15H,2-3,5-6H2,1H3,(H,23,26)
InChIKeyQIIXVEASJWYSKT-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.93
Rot. Bonds6

About N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55610547) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55610547
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC NameN-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H21N3O7S/c1-13(24-21(27)17-7-4-8-18(25(29)30)19(17)22(24)28)20(26)23-14-9-11-16(12-10-14)33(31,32)15-5-2-3-6-15/h4,7-13,15H,2-3,5-6H2,1H3,(H,23,26)
InChIKeyQIIXVEASJWYSKT-UHFFFAOYSA-N
XLogP2.93
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55944611
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 25473450
N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
CID 55936216
N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
CID 55664528
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55610547) is N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is QIIXVEASJWYSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-13(24-21(27)17-7-4-8-18(25(29)30)19(17)22(24)28)20(26)23-14-9-11-16(12-10-14)33(31,32)15-5-2-3-6-15/h4,7-13,15H,2-3,5-6H2,1H3,(H,23,26).
What are the key properties of N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 471.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55610547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).