1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

C20H13ClN4O3S2 — CID 123660316

IUPAC1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILES[C-]#[N+]COc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIInChI=1S/C20H13ClN4O3S2/c1-22-12-28-18-11-14(21)2-4-17(18)19-16-5-3-15(10-13(16)6-7-23-19)30(26,27)25-20-24-8-9-29-20/h2-11H,12H2,(H,24,25)
InChIKeyXYUKBAXJKYKNPA-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.07
Rot. Bonds6

About 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 123660316) has the molecular formula C20H13ClN4O3S2 and a molecular weight of 456.94 g/mol. Its IUPAC name is 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID123660316
Molecular FormulaC20H13ClN4O3S2
Molecular Weight456.94 g/mol
Exact Mass456.01
IUPAC Name1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILES[C-]#[N+]COc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIInChI=1S/C20H13ClN4O3S2/c1-22-12-28-18-11-14(21)2-4-17(18)19-16-5-3-15(10-13(16)6-7-23-19)30(26,27)25-20-24-8-9-29-20/h2-11H,12H2,(H,24,25)
InChIKeyXYUKBAXJKYKNPA-UHFFFAOYSA-N
XLogP5.07
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
CID 161114451
4-[2-(5-chloro-2-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58190038
1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
CID 139208246
2-(4-chloro-2-methylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1291104
4-[3-(2,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 161476283
3-chloro-4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031898
4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031796
4-(2-chloroethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28719509
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
3-amino-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28509857
1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
CID 86687511
4-[[4-chloro-2-(furan-3-yl)phenyl]-hydroxymethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90101631

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 123660316) is 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is [C-]#[N+]COc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12.
What is the InChIKey of 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is XYUKBAXJKYKNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3S2/c1-22-12-28-18-11-14(21)2-4-17(18)19-16-5-3-15(10-13(16)6-7-23-19)30(26,27)25-20-24-8-9-29-20/h2-11H,12H2,(H,24,25).
What are the key properties of 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 456.94 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 123660316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).