4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C21H24N4O6S — CID 25342302

IUPAC4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O6S/c1-15-5-10-18(14-19(15)25(28)29)32(30,31)23-17-8-6-16(7-9-17)21(27)22-11-3-13-24-12-2-4-20(24)26/h5-10,14,23H,2-4,11-13H2,1H3,(H,22,27)
InChIKeyDQTFTTRSSIBLOK-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.45
Rot. Bonds9

About 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 25342302) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID25342302
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O6S/c1-15-5-10-18(14-19(15)25(28)29)32(30,31)23-17-8-6-16(7-9-17)21(27)22-11-3-13-24-12-2-4-20(24)26/h5-10,14,23H,2-4,11-13H2,1H3,(H,22,27)
InChIKeyDQTFTTRSSIBLOK-UHFFFAOYSA-N
XLogP2.45
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 55408015
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
3-[(4-fluorophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25161910
tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 71236137
N-(2,5-dimethylpyrazol-3-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 46412532
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
4-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 4789496
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 26537691
4-methylsulfinyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 86983246
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 30482085

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 25342302) is 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is DQTFTTRSSIBLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-15-5-10-18(14-19(15)25(28)29)32(30,31)23-17-8-6-16(7-9-17)21(27)22-11-3-13-24-12-2-4-20(24)26/h5-10,14,23H,2-4,11-13H2,1H3,(H,22,27).
What are the key properties of 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 460.51 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 25342302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).