1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide

C25H17ClFN3O4S — CID 121333853

IUPAC1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncco3)ccc12
InChIInChI=1S/C25H17ClFN3O4S/c1-33-23-14-20(15-3-2-4-17(27)11-15)22(26)13-21(23)24-19-6-5-18(12-16(19)7-8-28-24)35(31,32)30-25-29-9-10-34-25/h2-14H,1H3,(H,29,30)
InChIKeyUHRYRVKAPATKIV-UHFFFAOYSA-N
MW509.95 g/mol
LogP6.16
Rot. Bonds6

About 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide

1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 121333853) has the molecular formula C25H17ClFN3O4S and a molecular weight of 509.95 g/mol. Its IUPAC name is 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID121333853
Molecular FormulaC25H17ClFN3O4S
Molecular Weight509.95 g/mol
Exact Mass509.06
IUPAC Name1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncco3)ccc12
InChIInChI=1S/C25H17ClFN3O4S/c1-33-23-14-20(15-3-2-4-17(27)11-15)22(26)13-21(23)24-19-6-5-18(12-16(19)7-8-28-24)35(31,32)30-25-29-9-10-34-25/h2-14H,1H3,(H,29,30)
InChIKeyUHRYRVKAPATKIV-UHFFFAOYSA-N
XLogP6.16
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide (CID 121333853) is 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide is COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncco3)ccc12.
What is the InChIKey of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is UHRYRVKAPATKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O4S/c1-33-23-14-20(15-3-2-4-17(27)11-15)22(26)13-21(23)24-19-6-5-18(12-16(19)7-8-28-24)35(31,32)30-25-29-9-10-34-25/h2-14H,1H3,(H,29,30).
What are the key properties of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide?
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 509.95 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 121333853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).