4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide

C16H17N3O5S — CID 126154265

IUPAC4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S/c1-11-7-8-12(9-15(11)19(21)22)16(20)17-13-5-4-6-14(10-13)18(2)25(3,23)24/h4-10H,1-3H3,(H,17,20)
InChIKeyXLENTCWBVDITSL-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.55
Rot. Bonds5

About 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide

4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide (PubChem CID 126154265) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
PubChem CID126154265
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S/c1-11-7-8-12(9-15(11)19(21)22)16(20)17-13-5-4-6-14(10-13)18(2)25(3,23)24/h4-10H,1-3H3,(H,17,20)
InChIKeyXLENTCWBVDITSL-UHFFFAOYSA-N
XLogP2.55
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.55
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

4-[methyl(methylsulfonyl)amino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 1006597
N-[3-(dimethylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 84577418
3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-methyl-3-nitrobenzamide
CID 25435478
3-(methanesulfonamido)-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265881
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
3-(dimethylsulfamoyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 100624777
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide (CID 126154265) is 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
The InChIKey is XLENTCWBVDITSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-11-7-8-12(9-15(11)19(21)22)16(20)17-13-5-4-6-14(10-13)18(2)25(3,23)24/h4-10H,1-3H3,(H,17,20).
What are the key properties of 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide has a molecular weight of 363.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 126154265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).