N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C21H25N3O6S — CID 4821510

IUPACN-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O6S/c1-16-5-7-17(8-6-16)14-22(2)21(25)15-30-20-10-9-18(13-19(20)24(26)27)31(28,29)23-11-3-4-12-23/h5-10,13H,3-4,11-12,14-15H2,1-2H3
InChIKeyPUBQRWDCMQAVQH-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.73
Rot. Bonds8

About N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 4821510) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID4821510
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O6S/c1-16-5-7-17(8-6-16)14-22(2)21(25)15-30-20-10-9-18(13-19(20)24(26)27)31(28,29)23-11-3-4-12-23/h5-10,13H,3-4,11-12,14-15H2,1-2H3
InChIKeyPUBQRWDCMQAVQH-UHFFFAOYSA-N
XLogP2.73
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 4821509
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4532273
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533456
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
CID 16504528
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4033289
N-(4-methylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4815320
1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4844076

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 4821510) is N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is Cc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is PUBQRWDCMQAVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-16-5-7-17(8-6-16)14-22(2)21(25)15-30-20-10-9-18(13-19(20)24(26)27)31(28,29)23-11-3-4-12-23/h5-10,13H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 447.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 4821510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).