4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen

C28H30F2N4O4S — CID 144836019

IUPAC4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen
SMILESCc1ccccc1S(=O)(=O)NC(=O)NC(CCc1cc(F)cc(F)c1)C(=O)N(C)c1cc2ccccc2cn1.[H][H].[H][H]
InChIInChI=1S/C28H26F2N4O4S.2H2/c1-18-7-3-6-10-25(18)39(37,38)33-28(36)32-24(12-11-19-13-22(29)16-23(30)14-19)27(35)34(2)26-15-20-8-4-5-9-21(20)17-31-26;;/h3-10,13-17,24H,11-12H2,1-2H3,(H2,32,33,36);2*1H
InChIKeyPORVRHHXNFCRJN-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.97
Rot. Bonds8

About 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen

4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen (PubChem CID 144836019) has the molecular formula C28H30F2N4O4S and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen
PubChem CID144836019
Molecular FormulaC28H30F2N4O4S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Name4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen
SMILESCc1ccccc1S(=O)(=O)NC(=O)NC(CCc1cc(F)cc(F)c1)C(=O)N(C)c1cc2ccccc2cn1.[H][H].[H][H]
InChIInChI=1S/C28H26F2N4O4S.2H2/c1-18-7-3-6-10-25(18)39(37,38)33-28(36)32-24(12-11-19-13-22(29)16-23(30)14-19)27(35)34(2)26-15-20-8-4-5-9-21(20)17-31-26;;/h3-10,13-17,24H,11-12H2,1-2H3,(H2,32,33,36);2*1H
InChIKeyPORVRHHXNFCRJN-UHFFFAOYSA-N
XLogP4.97
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038660
(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 122523356
(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-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide
CID 135264842
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118039079
3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide
CID 135264839
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-thiophen-2-ylpropanamide
CID 118037824
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-yl-3-phenylpropanamide
CID 118037736

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen?
The IUPAC name of 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen (CID 144836019) is 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen.
What is the SMILES notation for 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen?
The canonical SMILES for 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen is Cc1ccccc1S(=O)(=O)NC(=O)NC(CCc1cc(F)cc(F)c1)C(=O)N(C)c1cc2ccccc2cn1.[H][H].[H][H].
What is the InChIKey of 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen?
The InChIKey is PORVRHHXNFCRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S.2H2/c1-18-7-3-6-10-25(18)39(37,38)33-28(36)32-24(12-11-19-13-22(29)16-23(30)14-19)27(35)34(2)26-15-20-8-4-5-9-21(20)17-31-26;;/h3-10,13-17,24H,11-12H2,1-2H3,(H2,32,33,36);2*1H.
What are the key properties of 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen?
4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen has a molecular weight of 556.64 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen is sourced from PubChem (CID 144836019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).