N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide

C21H24N2O4S — CID 654828

IUPACN-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-14-4-8-19(9-5-14)28(26,27)23(10-11-24)13-18-12-17-7-6-15(2)16(3)20(17)22-21(18)25/h4-9,12,24H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyAOCAOXHEZJYCCN-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.64
Rot. Bonds6

About N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide

N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (PubChem CID 654828) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
PubChem CID654828
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-14-4-8-19(9-5-14)28(26,27)23(10-11-24)13-18-12-17-7-6-15(2)16(3)20(17)22-21(18)25/h4-9,12,24H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyAOCAOXHEZJYCCN-UHFFFAOYSA-N
XLogP2.64
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (CID 654828) is N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1.
What is the InChIKey of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is AOCAOXHEZJYCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-4-8-19(9-5-14)28(26,27)23(10-11-24)13-18-12-17-7-6-15(2)16(3)20(17)22-21(18)25/h4-9,12,24H,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 654828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).