N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide

C29H20ClF5N2O5S3 — CID 87190115

IUPACN-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(-c3cc4cccc(Cl)c4c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C29H20ClF5N2O5S3/c1-44(39,40)37(45(2,41)42)23-9-7-16(12-20(23)29(33,34)35)25-10-11-26(43-25)24-13-17-4-3-5-21(30)27(17)28(38)36(24)15-18-6-8-19(31)14-22(18)32/h3-14H,15H2,1-2H3
InChIKeyKVZQJSHTAXRJIY-UHFFFAOYSA-N
MW703.13 g/mol
LogP7.12
Rot. Bonds7

About N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide

N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 87190115) has the molecular formula C29H20ClF5N2O5S3 and a molecular weight of 703.13 g/mol. Its IUPAC name is N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID87190115
Molecular FormulaC29H20ClF5N2O5S3
Molecular Weight703.13 g/mol
Exact Mass702.01
IUPAC NameN-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(-c2ccc(-c3cc4cccc(Cl)c4c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C29H20ClF5N2O5S3/c1-44(39,40)37(45(2,41)42)23-9-7-16(12-20(23)29(33,34)35)25-10-11-26(43-25)24-13-17-4-3-5-21(30)27(17)28(38)36(24)15-18-6-8-19(31)14-22(18)32/h3-14H,15H2,1-2H3
InChIKeyKVZQJSHTAXRJIY-UHFFFAOYSA-N
XLogP7.12
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.13
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide
CID 59726622
6-[5-[3-chloro-4-(difluoroamino)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143213601
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726531
1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726567
3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one
CID 143195257
1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726836
6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726496
1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726601
2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid
CID 59726514
1-[(2,4-difluorophenyl)methyl]-6-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726609
ethyl 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetate
CID 59726834
1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[3-propylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726740

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide (CID 87190115) is N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1ccc(-c2ccc(-c3cc4cccc(Cl)c4c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is KVZQJSHTAXRJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF5N2O5S3/c1-44(39,40)37(45(2,41)42)23-9-7-16(12-20(23)29(33,34)35)25-10-11-26(43-25)24-13-17-4-3-5-21(30)27(17)28(38)36(24)15-18-6-8-19(31)14-22(18)32/h3-14H,15H2,1-2H3.
What are the key properties of N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 703.13 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 87190115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).