4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide

C31H38F3N3O5S — CID 162560486

IUPAC4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide
SMILESCOCCNCCCc1cc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)c(OC)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C31H38F3N3O5S/c1-30(2,3)37-43(39,40)28-15-12-22(20-27(28)42-5)29(38)36-23-13-14-24(21(19-23)9-8-16-35-17-18-41-4)25-10-6-7-11-26(25)31(32,33)34/h6-7,10-15,19-20,35,37H,8-9,16-18H2,1-5H3,(H,36,38)
InChIKeyQVJBPBSROSGITG-UHFFFAOYSA-N
MW621.72 g/mol
LogP5.88
Rot. Bonds13

About 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide

4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide (PubChem CID 162560486) has the molecular formula C31H38F3N3O5S and a molecular weight of 621.72 g/mol. Its IUPAC name is 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide
PubChem CID162560486
Molecular FormulaC31H38F3N3O5S
Molecular Weight621.72 g/mol
Exact Mass621.25
IUPAC Name4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide
SMILESCOCCNCCCc1cc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)c(OC)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C31H38F3N3O5S/c1-30(2,3)37-43(39,40)28-15-12-22(20-27(28)42-5)29(38)36-23-13-14-24(21(19-23)9-8-16-35-17-18-41-4)25-10-6-7-11-26(25)31(32,33)34/h6-7,10-15,19-20,35,37H,8-9,16-18H2,1-5H3,(H,36,38)
InChIKeyQVJBPBSROSGITG-UHFFFAOYSA-N
XLogP5.88
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylsulfamoyl)-N-(9H-fluoren-2-yl)-4-methoxybenzamide
CID 26889796
4-(2,2-dimethylpropylsulfonyl)-3-methyl-N-[3-[2-(propylamino)ethyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide;4-(2,2-dimethylpropylsulfonyl)-3-methyl-N-[3-propyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide;3-methyl-N-[3-[2-(propylamino)ethyl]-4-[2-(trifluoromethyl)phenyl]phenyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetic acid
CID 162010935
3-(tert-butylsulfamoyl)-N-(3-fluoro-4-methylphenyl)-4-methoxybenzamide
CID 34227801
[2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite
CID 130466094
3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-4-methoxybenzamide
CID 26579178
2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
CID 134111155
3-(tert-butylsulfamoyl)-N-(3-chlorophenyl)-4-methoxybenzamide
CID 26578598
3-(tert-butylsulfamoyl)-4-methoxy-N-[2-(2-methylphenyl)ethyl]benzamide
CID 39731063
N-(4-butylphenyl)-3-methoxy-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673054
3-(tert-butylsulfamoyl)-N-(4-carbamoyl-3-methylphenyl)-4-methoxybenzamide
CID 56516978
3-(tert-butylsulfamoyl)-4-methoxy-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 55987169
N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-3-(propylsulfamoyl)benzamide
CID 28557870

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide?
The IUPAC name of 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide (CID 162560486) is 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide.
What is the SMILES notation for 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide?
The canonical SMILES for 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide is COCCNCCCc1cc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)c(OC)c2)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide?
The InChIKey is QVJBPBSROSGITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O5S/c1-30(2,3)37-43(39,40)28-15-12-22(20-27(28)42-5)29(38)36-23-13-14-24(21(19-23)9-8-16-35-17-18-41-4)25-10-6-7-11-26(25)31(32,33)34/h6-7,10-15,19-20,35,37H,8-9,16-18H2,1-5H3,(H,36,38).
What are the key properties of 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide?
4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide has a molecular weight of 621.72 g/mol, XLogP of 5.88, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide is sourced from PubChem (CID 162560486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).