N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

C22H26N2O4S — CID 3184011

IUPACN-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C22H26N2O4S/c1-15-5-9-19(10-6-15)29(27,28)24(11-4-12-25)14-18-13-20-16(2)7-8-17(3)21(20)23-22(18)26/h5-10,13,25H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyZNAZOEPTSPYFNB-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.03
Rot. Bonds7

About N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (PubChem CID 3184011) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
PubChem CID3184011
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C22H26N2O4S/c1-15-5-9-19(10-6-15)29(27,28)24(11-4-12-25)14-18-13-20-16(2)7-8-17(3)21(20)23-22(18)26/h5-10,13,25H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyZNAZOEPTSPYFNB-UHFFFAOYSA-N
XLogP3.03
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (CID 3184011) is N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1.
What is the InChIKey of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The InChIKey is ZNAZOEPTSPYFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-15-5-9-19(10-6-15)29(27,28)24(11-4-12-25)14-18-13-20-16(2)7-8-17(3)21(20)23-22(18)26/h5-10,13,25H,4,11-12,14H2,1-3H3,(H,23,26).
What are the key properties of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3184011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).