N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide

C27H20F3N5O4S — CID 136994617

IUPACN-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
SMILESO=c1[nH]c(-c2ccc(S(=O)(=O)N(Cc3ccc(C(F)(F)F)cn3)c3ncc4ccccc4c3C3CC3)cc2)no1
InChIInChI=1S/C27H20F3N5O4S/c28-27(29,30)19-9-10-20(31-14-19)15-35(25-23(16-5-6-16)22-4-2-1-3-18(22)13-32-25)40(37,38)21-11-7-17(8-12-21)24-33-26(36)39-34-24/h1-4,7-14,16H,5-6,15H2,(H,33,34,36)
InChIKeyUTSFDPFAAXWAOC-UHFFFAOYSA-N
MW567.55 g/mol
LogP5.26
Rot. Bonds7

About N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide

N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide (PubChem CID 136994617) has the molecular formula C27H20F3N5O4S and a molecular weight of 567.55 g/mol. Its IUPAC name is N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
PubChem CID136994617
Molecular FormulaC27H20F3N5O4S
Molecular Weight567.55 g/mol
Exact Mass567.12
IUPAC NameN-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
SMILESO=c1[nH]c(-c2ccc(S(=O)(=O)N(Cc3ccc(C(F)(F)F)cn3)c3ncc4ccccc4c3C3CC3)cc2)no1
InChIInChI=1S/C27H20F3N5O4S/c28-27(29,30)19-9-10-20(31-14-19)15-35(25-23(16-5-6-16)22-4-2-1-3-18(22)13-32-25)40(37,38)21-11-7-17(8-12-21)24-33-26(36)39-34-24/h1-4,7-14,16H,5-6,15H2,(H,33,34,36)
InChIKeyUTSFDPFAAXWAOC-UHFFFAOYSA-N
XLogP5.26
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 141343328
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid
CID 66601030
4-[(4-methylisoquinolin-3-yl)-[[4-(3,3,4,4,4-pentafluoro-2-hydroxybutan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937495
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
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
CID 66601382
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511
3-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135961964
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid
CID 134354477
4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937417
4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937433
3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 167678075

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide (CID 136994617) is N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide is O=c1[nH]c(-c2ccc(S(=O)(=O)N(Cc3ccc(C(F)(F)F)cn3)c3ncc4ccccc4c3C3CC3)cc2)no1.
What is the InChIKey of N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is UTSFDPFAAXWAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O4S/c28-27(29,30)19-9-10-20(31-14-19)15-35(25-23(16-5-6-16)22-4-2-1-3-18(22)13-32-25)40(37,38)21-11-7-17(8-12-21)24-33-26(36)39-34-24/h1-4,7-14,16H,5-6,15H2,(H,33,34,36).
What are the key properties of N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 567.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 136994617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).