N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide

C26H19F3N2O3S2 — CID 66906863

IUPACN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccc3cnccc23)sc2ccccc12
InChIInChI=1S/C26H19F3N2O3S2/c1-17-21-6-2-3-7-23(21)35-25(17)31(16-18-9-11-20(12-10-18)34-26(27,28)29)36(32,33)24-8-4-5-19-15-30-14-13-22(19)24/h2-15H,16H2,1H3
InChIKeyRFHXCUWVQPRGGI-UHFFFAOYSA-N
MW528.58 g/mol
LogP7.05
Rot. Bonds6

About N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide (PubChem CID 66906863) has the molecular formula C26H19F3N2O3S2 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide
PubChem CID66906863
Molecular FormulaC26H19F3N2O3S2
Molecular Weight528.58 g/mol
Exact Mass528.08
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccc3cnccc23)sc2ccccc12
InChIInChI=1S/C26H19F3N2O3S2/c1-17-21-6-2-3-7-23(21)35-25(17)31(16-18-9-11-20(12-10-18)34-26(27,28)29)36(32,33)24-8-4-5-19-15-30-14-13-22(19)24/h2-15H,16H2,1H3
InChIKeyRFHXCUWVQPRGGI-UHFFFAOYSA-N
XLogP7.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide (CID 66906863) is N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccc3cnccc23)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide?
The InChIKey is RFHXCUWVQPRGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O3S2/c1-17-21-6-2-3-7-23(21)35-25(17)31(16-18-9-11-20(12-10-18)34-26(27,28)29)36(32,33)24-8-4-5-19-15-30-14-13-22(19)24/h2-15H,16H2,1H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide has a molecular weight of 528.58 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 66906863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).