3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide

C27H24F2N4O4S — CID 118038660

IUPAC3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)N(C)c1cccc2cnccc12
InChIInChI=1S/C27H24F2N4O4S/c1-17-6-3-4-9-25(17)38(36,37)32-27(35)31-23(14-18-12-20(28)15-21(29)13-18)26(34)33(2)24-8-5-7-19-16-30-11-10-22(19)24/h3-13,15-16,23H,14H2,1-2H3,(H2,31,32,35)
InChIKeySCHVFIWWCQJGAK-UHFFFAOYSA-N
MW538.58 g/mol
LogP4.08
Rot. Bonds7

About 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide

3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (PubChem CID 118038660) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
PubChem CID118038660
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)N(C)c1cccc2cnccc12
InChIInChI=1S/C27H24F2N4O4S/c1-17-6-3-4-9-25(17)38(36,37)32-27(35)31-23(14-18-12-20(28)15-21(29)13-18)26(34)33(2)24-8-5-7-19-16-30-11-10-22(19)24/h3-13,15-16,23H,14H2,1-2H3,(H2,31,32,35)
InChIKeySCHVFIWWCQJGAK-UHFFFAOYSA-N
XLogP4.08
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 122523356
4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen
CID 144836019
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
(2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039223
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide
CID 160500334
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039001
N-[4-(carbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 135264896
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118039079
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-yl-3-phenylpropanamide
CID 118037736

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (CID 118038660) is 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is Cc1ccccc1S(=O)(=O)NC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)N(C)c1cccc2cnccc12.
What is the InChIKey of 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The InChIKey is SCHVFIWWCQJGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c1-17-6-3-4-9-25(17)38(36,37)32-27(35)31-23(14-18-12-20(28)15-21(29)13-18)26(34)33(2)24-8-5-7-19-16-30-11-10-22(19)24/h3-13,15-16,23H,14H2,1-2H3,(H2,31,32,35).
What are the key properties of 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide has a molecular weight of 538.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 118038660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).