N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide

C21H25F2N3O4S — CID 30669790

IUPACN-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H25F2N3O4S/c1-3-4-13-26(2)31(29,30)17-8-6-16(7-9-17)25-20(27)11-12-24-21(28)18-10-5-15(22)14-19(18)23/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyHAQRPXZHQPIODH-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.14
Rot. Bonds10

About N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 30669790) has the molecular formula C21H25F2N3O4S and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID30669790
Molecular FormulaC21H25F2N3O4S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC NameN-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H25F2N3O4S/c1-3-4-13-26(2)31(29,30)17-8-6-16(7-9-17)25-20(27)11-12-24-21(28)18-10-5-15(22)14-19(18)23/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyHAQRPXZHQPIODH-UHFFFAOYSA-N
XLogP3.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]benzamide
CID 55802134
2-[4-[butyl(methyl)sulfamoyl]anilino]-N-(4-fluorophenyl)acetamide
CID 24616569
N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide
CID 7733392
N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(2-fluorophenoxy)acetamide
CID 7948733
2-chloro-N-[3-(4-ethylsulfonylanilino)-3-oxopropyl]-4-fluorobenzamide
CID 55759108
N-(3-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30845467
N-[3-[[6-(diethylamino)-3-pyridinyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55784346
2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
CID 27365072
2,4-difluoro-N-[3-(2-methyl-5-methylsulfonylanilino)-3-oxopropyl]benzamide
CID 26811616
N-[3-[3-[(dimethylamino)methyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 86932094
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
N-[4-[butyl(methyl)sulfamoyl]phenyl]-3-(2-methylphenoxy)propanamide
CID 9218220

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide (CID 30669790) is N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide is CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is HAQRPXZHQPIODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4S/c1-3-4-13-26(2)31(29,30)17-8-6-16(7-9-17)25-20(27)11-12-24-21(28)18-10-5-15(22)14-19(18)23/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 453.51 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[butyl(methyl)sulfamoyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 30669790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).