N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide

C28H42N2O3S — CID 69291989

IUPACN-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CNCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C28H42N2O3S/c1-3-4-5-6-7-8-9-10-11-12-21-30-28(31)26-17-13-24(14-18-26)22-29-23-25-15-19-27(20-16-25)34(2,32)33/h13-20,29H,3-12,21-23H2,1-2H3,(H,30,31)
InChIKeyZWCJAWOROOGCGM-UHFFFAOYSA-N
MW486.72 g/mol
LogP6.03
Rot. Bonds17

About N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide

N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide (PubChem CID 69291989) has the molecular formula C28H42N2O3S and a molecular weight of 486.72 g/mol. Its IUPAC name is N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide
PubChem CID69291989
Molecular FormulaC28H42N2O3S
Molecular Weight486.72 g/mol
Exact Mass486.29
IUPAC NameN-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CNCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C28H42N2O3S/c1-3-4-5-6-7-8-9-10-11-12-21-30-28(31)26-17-13-24(14-18-26)22-29-23-25-15-19-27(20-16-25)34(2,32)33/h13-20,29H,3-12,21-23H2,1-2H3,(H,30,31)
InChIKeyZWCJAWOROOGCGM-UHFFFAOYSA-N
XLogP6.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromopentyl)-4-methylsulfonylbenzamide
CID 107321863
4-(nonylcarbamoyl)benzenesulfonyl chloride
CID 110823481
4-(methylsulfamoyl)-N-nonylbenzamide
CID 46549901
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639539
N-dodecyl-4-[(pyridin-2-ylmethylamino)methyl]benzamide
CID 174467580
4-[(2-methylhydrazinyl)methyl]-N-pentylbenzamide
CID 54400286
N-butyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771261
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639538
N-pentyl-4-propylbenzamide
CID 70894308

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide?
The IUPAC name of N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide (CID 69291989) is N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide.
What is the SMILES notation for N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide?
The canonical SMILES for N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide is CCCCCCCCCCCCNC(=O)c1ccc(CNCc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide?
The InChIKey is ZWCJAWOROOGCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3S/c1-3-4-5-6-7-8-9-10-11-12-21-30-28(31)26-17-13-24(14-18-26)22-29-23-25-15-19-27(20-16-25)34(2,32)33/h13-20,29H,3-12,21-23H2,1-2H3,(H,30,31).
What are the key properties of N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide?
N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide has a molecular weight of 486.72 g/mol, XLogP of 6.03, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide is sourced from PubChem (CID 69291989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).