N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide

C38H48N2O5S — CID 59057406

IUPACN-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C38H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-37(41)40-46(43,44)36-28-21-20-27-35(36)39-38(42)33-25-22-26-34(30-33)45-31-32-23-17-16-18-24-32/h6-7,9-10,16-18,20-28,30H,2-5,8,11-15,19,29,31H2,1H3,(H,39,42)(H,40,41)/b7-6-,10-9-
InChIKeySFXYLRVSZBULMM-HZJYTTRNSA-N
MW644.88 g/mol
LogP9.14
Rot. Bonds21

About N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide

N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide (PubChem CID 59057406) has the molecular formula C38H48N2O5S and a molecular weight of 644.88 g/mol. Its IUPAC name is N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
PubChem CID59057406
Molecular FormulaC38H48N2O5S
Molecular Weight644.88 g/mol
Exact Mass644.33
IUPAC NameN-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C38H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-37(41)40-46(43,44)36-28-21-20-27-35(36)39-38(42)33-25-22-26-34(30-33)45-31-32-23-17-16-18-24-32/h6-7,9-10,16-18,20-28,30H,2-5,8,11-15,19,29,31H2,1H3,(H,39,42)(H,40,41)/b7-6-,10-9-
InChIKeySFXYLRVSZBULMM-HZJYTTRNSA-N
XLogP9.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.88
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(hexanoylsulfamoyl)phenyl]-4-[(E)-oct-1-enyl]benzamide
CID 18544135
N-(2-ethylphenyl)-3-phenylmethoxybenzamide
CID 801132
3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide
CID 12041310
3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane
CID 143133230
N-[2-methyl-3-(propanoylamino)phenyl]-3-phenylmethoxybenzamide
CID 38300494
4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide
CID 58874798
N-pentyl-3-phenylmethoxybenzamide
CID 112759707
N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide
CID 158399066
N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide
CID 158620907
3-ethoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17093571
cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide
CID 162176461
N-(2-nitrophenyl)-3-phenylmethoxybenzamide
CID 23854961

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide (CID 59057406) is N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide?
The InChIKey is SFXYLRVSZBULMM-HZJYTTRNSA-N. The full InChI is InChI=1S/C38H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-37(41)40-46(43,44)36-28-21-20-27-35(36)39-38(42)33-25-22-26-34(30-33)45-31-32-23-17-16-18-24-32/h6-7,9-10,16-18,20-28,30H,2-5,8,11-15,19,29,31H2,1H3,(H,39,42)(H,40,41)/b7-6-,10-9-.
What are the key properties of N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide?
N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide has a molecular weight of 644.88 g/mol, XLogP of 9.14, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 59057406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).