N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide

C22H21N3O6S — CID 41283983

IUPACN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2ccccc2Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O6S/c1-32(29,30)17-11-12-19(20(15-17)25(27)28)23-13-14-24-22(26)18-9-5-6-10-21(18)31-16-7-3-2-4-8-16/h2-12,15,23H,13-14H2,1H3,(H,24,26)
InChIKeyAQGZGMPAYRXNKO-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.63
Rot. Bonds9

About N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide (PubChem CID 41283983) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
PubChem CID41283983
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2ccccc2Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O6S/c1-32(29,30)17-11-12-19(20(15-17)25(27)28)23-13-14-24-22(26)18-9-5-6-10-21(18)31-16-7-3-2-4-8-16/h2-12,15,23H,13-14H2,1H3,(H,24,26)
InChIKeyAQGZGMPAYRXNKO-UHFFFAOYSA-N
XLogP3.63
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 55934804
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46637814
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide
CID 24551377
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 41284052
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide?
The IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide (CID 41283983) is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide.
What is the SMILES notation for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide?
The canonical SMILES for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide is CS(=O)(=O)c1ccc(NCCNC(=O)c2ccccc2Oc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide?
The InChIKey is AQGZGMPAYRXNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-32(29,30)17-11-12-19(20(15-17)25(27)28)23-13-14-24-22(26)18-9-5-6-10-21(18)31-16-7-3-2-4-8-16/h2-12,15,23H,13-14H2,1H3,(H,24,26).
What are the key properties of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide?
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide has a molecular weight of 455.49 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide is sourced from PubChem (CID 41283983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).