N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H25N3O5S — CID 55522382

IUPACN-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)c1
InChIInChI=1S/C21H25N3O5S/c1-13-10-15(3)20(16(4)11-13)30(28,29)23-9-5-6-19(23)21(25)22-18-12-17(24(26)27)8-7-14(18)2/h7-8,10-12,19H,5-6,9H2,1-4H3,(H,22,25)
InChIKeyXYNJWRFINOXBOQ-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.62
Rot. Bonds5

About N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide

N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 55522382) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID55522382
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)c1
InChIInChI=1S/C21H25N3O5S/c1-13-10-15(3)20(16(4)11-13)30(28,29)23-9-5-6-19(23)21(25)22-18-12-17(24(26)27)8-7-14(18)2/h7-8,10-12,19H,5-6,9H2,1-4H3,(H,22,25)
InChIKeyXYNJWRFINOXBOQ-UHFFFAOYSA-N
XLogP3.62
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

N-(4-acetamidophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18154365
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 99970167
tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 551022
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789867
N-(2,5-dimethoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46516965
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123838
N-(5-methyl-2-pyridinyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55523063
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 108745181
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
N-(2-hydroxy-5-nitrophenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 75392222

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 55522382) is N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)c1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XYNJWRFINOXBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-13-10-15(3)20(16(4)11-13)30(28,29)23-9-5-6-19(23)21(25)22-18-12-17(24(26)27)8-7-14(18)2/h7-8,10-12,19H,5-6,9H2,1-4H3,(H,22,25).
What are the key properties of N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 55522382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).