1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide

C18H13ClN4O2S2 — CID 71586417

IUPAC1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide
SMILESCc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C18H13ClN4O2S2/c1-11-8-13(19)2-4-15(11)17-16-5-3-14(9-12(16)6-7-20-17)27(24,25)23-18-21-10-22-26-18/h2-10H,1H3,(H,21,22,23)
InChIKeyPYVPLHCESWSWEV-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.52
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide

1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide (PubChem CID 71586417) has the molecular formula C18H13ClN4O2S2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide
PubChem CID71586417
Molecular FormulaC18H13ClN4O2S2
Molecular Weight416.92 g/mol
Exact Mass416.02
IUPAC Name1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide
SMILESCc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C18H13ClN4O2S2/c1-11-8-13(19)2-4-15(11)17-16-5-3-14(9-12(16)6-7-20-17)27(24,25)23-18-21-10-22-26-18/h2-10H,1H3,(H,21,22,23)
InChIKeyPYVPLHCESWSWEV-UHFFFAOYSA-N
XLogP4.52
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide (CID 71586417) is 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide is Cc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc12.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide?
The InChIKey is PYVPLHCESWSWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S2/c1-11-8-13(19)2-4-15(11)17-16-5-3-14(9-12(16)6-7-20-17)27(24,25)23-18-21-10-22-26-18/h2-10H,1H3,(H,21,22,23).
What are the key properties of 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide?
1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide has a molecular weight of 416.92 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 71586417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).