N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C20H18N4O4S2 — CID 2666714

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S2/c1-11(2)24-19(26)14-7-5-4-6-13(14)17(23-24)18(25)22-20-21-15-9-8-12(30(3,27)28)10-16(15)29-20/h4-11H,1-3H3,(H,21,22,25)
InChIKeyUBQKLYSJNHBWKU-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.24
Rot. Bonds4

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 2666714) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID2666714
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S2/c1-11(2)24-19(26)14-7-5-4-6-13(14)17(23-24)18(25)22-20-21-15-9-8-12(30(3,27)28)10-16(15)29-20/h4-11H,1-3H3,(H,21,22,25)
InChIKeyUBQKLYSJNHBWKU-UHFFFAOYSA-N
XLogP3.24
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-Methanesulfonyl-benzothiazol-2-yl)-benzamide
CID 694930
2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25262771
2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422730
2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422749
N-(1,3-benzothiazol-2-yl)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 1164179
N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide
CID 1179399
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]propanamide
CID 1568254
N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 1630787
4-fluoro-N-[6-(propylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 1646834
3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide
CID 2089681
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
CID 2096351
3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide
CID 2107430

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 2666714) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2c1=O.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is UBQKLYSJNHBWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c1-11(2)24-19(26)14-7-5-4-6-13(14)17(23-24)18(25)22-20-21-15-9-8-12(30(3,27)28)10-16(15)29-20/h4-11H,1-3H3,(H,21,22,25).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 2666714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).