1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide

C26H16F3N5O3S2 — CID 86687611

IUPAC1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C26H16F3N5O3S2/c1-37-23-12-21(15-3-2-4-18(9-15)26(27,28)29)17(13-30)11-22(23)24-20-6-5-19(10-16(20)7-8-31-24)39(35,36)34-25-33-32-14-38-25/h2-12,14H,1H3,(H,33,34)
InChIKeyNFZXJOSOCGUHFE-UHFFFAOYSA-N
MW567.57 g/mol
LogP6.12
Rot. Bonds6

About 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide

1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687611) has the molecular formula C26H16F3N5O3S2 and a molecular weight of 567.57 g/mol. Its IUPAC name is 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687611
Molecular FormulaC26H16F3N5O3S2
Molecular Weight567.57 g/mol
Exact Mass567.06
IUPAC Name1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C26H16F3N5O3S2/c1-37-23-12-21(15-3-2-4-18(9-15)26(27,28)29)17(13-30)11-22(23)24-20-6-5-19(10-16(20)7-8-31-24)39(35,36)34-25-33-32-14-38-25/h2-12,14H,1H3,(H,33,34)
InChIKeyNFZXJOSOCGUHFE-UHFFFAOYSA-N
XLogP6.12
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687611) is 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is COc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12.
What is the InChIKey of 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is NFZXJOSOCGUHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5O3S2/c1-37-23-12-21(15-3-2-4-18(9-15)26(27,28)29)17(13-30)11-22(23)24-20-6-5-19(10-16(20)7-8-31-24)39(35,36)34-25-33-32-14-38-25/h2-12,14H,1H3,(H,33,34).
What are the key properties of 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 567.57 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).