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

C24H21N5O3S2 — CID 1170069

IUPAC5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1
InChIInChI=1S/C24H21N5O3S2/c1-15-5-7-18-11-19(24(30)26-21(18)10-15)14-29(13-17-4-3-9-25-12-17)34(31,32)23-16(2)6-8-20-22(23)28-33-27-20/h3-12H,13-14H2,1-2H3,(H,26,30)
InChIKeyWVLSACCQVNPRCH-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.94
Rot. Bonds6

About 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 1170069) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID1170069
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Name5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1
InChIInChI=1S/C24H21N5O3S2/c1-15-5-7-18-11-19(24(30)26-21(18)10-15)14-29(13-17-4-3-9-25-12-17)34(31,32)23-16(2)6-8-20-22(23)28-33-27-20/h3-12H,13-14H2,1-2H3,(H,26,30)
InChIKeyWVLSACCQVNPRCH-UHFFFAOYSA-N
XLogP3.94
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1161605
5-methyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186111
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170500
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3184314
2,4,6-trimethyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1168813
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1161839
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 4911896
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3183812
N-benzyl-4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1149817
3-acetyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4713899
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1146854
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170078

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 1170069) is 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1.
What is the InChIKey of 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is WVLSACCQVNPRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-15-5-7-18-11-19(24(30)26-21(18)10-15)14-29(13-17-4-3-9-25-12-17)34(31,32)23-16(2)6-8-20-22(23)28-33-27-20/h3-12H,13-14H2,1-2H3,(H,26,30).
What are the key properties of 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 491.60 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 1170069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).