4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide

C17H19N3O5S — CID 133401706

IUPAC4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19N3O5S/c1-12-3-5-13(6-4-12)17(21)19-10-9-18-14-7-8-15(20(22)23)16(11-14)26(2,24)25/h3-8,11,18H,9-10H2,1-2H3,(H,19,21)
InChIKeyUKQPYADNRJEKAV-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.15
Rot. Bonds7

About 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide

4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide (PubChem CID 133401706) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
PubChem CID133401706
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19N3O5S/c1-12-3-5-13(6-4-12)17(21)19-10-9-18-14-7-8-15(20(22)23)16(11-14)26(2,24)25/h3-8,11,18H,9-10H2,1-2H3,(H,19,21)
InChIKeyUKQPYADNRJEKAV-UHFFFAOYSA-N
XLogP2.15
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.15
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

4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133400773
N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133402272
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
N-[2-[(6-amino-3-pyridinyl)amino]ethyl]-4-methylbenzamide
CID 82331694
2-(2-fluoro-6-nitrophenyl)-N-(4-methyl-3-methylsulfonylphenyl)acetamide
CID 142578204

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide (CID 133401706) is 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide is Cc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide?
The InChIKey is UKQPYADNRJEKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-12-3-5-13(6-4-12)17(21)19-10-9-18-14-7-8-15(20(22)23)16(11-14)26(2,24)25/h3-8,11,18H,9-10H2,1-2H3,(H,19,21).
What are the key properties of 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide?
4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide has a molecular weight of 377.42 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 133401706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).