N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

C20H20N4O4S2 — CID 3183841

IUPACN-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1
InChIInChI=1S/C20H20N4O4S2/c1-13-6-7-14-11-15(20(26)21-17(14)10-13)12-24(8-3-9-25)30(27,28)18-5-2-4-16-19(18)23-29-22-16/h2,4-7,10-11,25H,3,8-9,12H2,1H3,(H,21,26)
InChIKeyPLUSNNPUVJQHJS-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.41
Rot. Bonds7

About N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3183841) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3183841
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1
InChIInChI=1S/C20H20N4O4S2/c1-13-6-7-14-11-15(20(26)21-17(14)10-13)12-24(8-3-9-25)30(27,28)18-5-2-4-16-19(18)23-29-22-16/h2,4-7,10-11,25H,3,8-9,12H2,1H3,(H,21,26)
InChIKeyPLUSNNPUVJQHJS-UHFFFAOYSA-N
XLogP2.41
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 3183841) is N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1.
What is the InChIKey of N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is PLUSNNPUVJQHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-13-6-7-14-11-15(20(26)21-17(14)10-13)12-24(8-3-9-25)30(27,28)18-5-2-4-16-19(18)23-29-22-16/h2,4-7,10-11,25H,3,8-9,12H2,1H3,(H,21,26).
What are the key properties of N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 444.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3183841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).