4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

C28H24BrF3N2O4S — CID 118234690

IUPAC4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCOCc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)ccc1Br
InChIInChI=1S/C28H24BrF3N2O4S/c1-37-17-21-14-23(12-13-25(21)29)39(35,36)34(16-18-6-10-22(11-7-18)38-28(30,31)32)27-26(19-8-9-19)24-5-3-2-4-20(24)15-33-27/h2-7,10-15,19H,8-9,16-17H2,1H3
InChIKeyJVFYFQSKAFKLGE-UHFFFAOYSA-N
MW621.48 g/mol
LogP7.32
Rot. Bonds9

About 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 118234690) has the molecular formula C28H24BrF3N2O4S and a molecular weight of 621.48 g/mol. Its IUPAC name is 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID118234690
Molecular FormulaC28H24BrF3N2O4S
Molecular Weight621.48 g/mol
Exact Mass620.06
IUPAC Name4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCOCc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)ccc1Br
InChIInChI=1S/C28H24BrF3N2O4S/c1-37-17-21-14-23(12-13-25(21)29)39(35,36)34(16-18-6-10-22(11-7-18)38-28(30,31)32)27-26(19-8-9-19)24-5-3-2-4-20(24)15-33-27/h2-7,10-15,19H,8-9,16-17H2,1H3
InChIKeyJVFYFQSKAFKLGE-UHFFFAOYSA-N
XLogP7.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.48
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 141343328
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 73438328
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
CID 131709581
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid
CID 134354477
2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid
CID 134354498
methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate
CID 118234676
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 159993628
4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 150487336
N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
CID 136994617
N-benzyl-N-cyclopropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 24663515

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (CID 118234690) is 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is COCc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)ccc1Br.
What is the InChIKey of 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is JVFYFQSKAFKLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrF3N2O4S/c1-37-17-21-14-23(12-13-25(21)29)39(35,36)34(16-18-6-10-22(11-7-18)38-28(30,31)32)27-26(19-8-9-19)24-5-3-2-4-20(24)15-33-27/h2-7,10-15,19H,8-9,16-17H2,1H3.
What are the key properties of 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 621.48 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 118234690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).