N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide

C30H29ClN4O3S — CID 71620914

IUPACN-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide
SMILESCCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2cccc3cccnc23)ccc1O
InChIInChI=1S/C30H29ClN4O3S/c1-4-34(5-2)19-22-17-24(12-14-28(22)36)35(27-16-20(3)33-26-18-23(31)11-13-25(26)27)39(37,38)29-10-6-8-21-9-7-15-32-30(21)29/h6-18,36H,4-5,19H2,1-3H3
InChIKeyXONGTVZXJSZOMK-UHFFFAOYSA-N
MW561.11 g/mol
LogP6.82
Rot. Bonds8

About N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide

N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide (PubChem CID 71620914) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide
PubChem CID71620914
Molecular FormulaC30H29ClN4O3S
Molecular Weight561.11 g/mol
Exact Mass560.16
IUPAC NameN-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide
SMILESCCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2cccc3cccnc23)ccc1O
InChIInChI=1S/C30H29ClN4O3S/c1-4-34(5-2)19-22-17-24(12-14-28(22)36)35(27-16-20(3)33-26-18-23(31)11-13-25(26)27)39(37,38)29-10-6-8-21-9-7-15-32-30(21)29/h6-18,36H,4-5,19H2,1-3H3
InChIKeyXONGTVZXJSZOMK-UHFFFAOYSA-N
XLogP6.82
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide (CID 71620914) is N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide is CCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2cccc3cccnc23)ccc1O.
What is the InChIKey of N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide?
The InChIKey is XONGTVZXJSZOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c1-4-34(5-2)19-22-17-24(12-14-28(22)36)35(27-16-20(3)33-26-18-23(31)11-13-25(26)27)39(37,38)29-10-6-8-21-9-7-15-32-30(21)29/h6-18,36H,4-5,19H2,1-3H3.
What are the key properties of N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide?
N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide has a molecular weight of 561.11 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-2-methylquinolin-4-yl)-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 71620914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).