N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide

C26H28N6O6S2 — CID 71610734

IUPACN-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide
SMILESCCNS(=O)(=O)c1cccc(Nc2c(S(=O)(=O)NC3CC3)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C26H28N6O6S2/c1-4-29-39(33,34)19-7-5-6-18(13-19)30-24-20-11-8-16(21-14-28-26(38-3)31-25(21)37-2)12-22(20)27-15-23(24)40(35,36)32-17-9-10-17/h5-8,11-15,17,29,32H,4,9-10H2,1-3H3,(H,27,30)
InChIKeyZTUMIRZDMBAMNS-UHFFFAOYSA-N
MW584.68 g/mol
LogP3.19
Rot. Bonds11

About N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide

N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide (PubChem CID 71610734) has the molecular formula C26H28N6O6S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide
PubChem CID71610734
Molecular FormulaC26H28N6O6S2
Molecular Weight584.68 g/mol
Exact Mass584.15
IUPAC NameN-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide
SMILESCCNS(=O)(=O)c1cccc(Nc2c(S(=O)(=O)NC3CC3)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C26H28N6O6S2/c1-4-29-39(33,34)19-7-5-6-18(13-19)30-24-20-11-8-16(21-14-28-26(38-3)31-25(21)37-2)12-22(20)27-15-23(24)40(35,36)32-17-9-10-17/h5-8,11-15,17,29,32H,4,9-10H2,1-3H3,(H,27,30)
InChIKeyZTUMIRZDMBAMNS-UHFFFAOYSA-N
XLogP3.19
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide?
The IUPAC name of N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide (CID 71610734) is N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide.
What is the SMILES notation for N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide?
The canonical SMILES for N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide is CCNS(=O)(=O)c1cccc(Nc2c(S(=O)(=O)NC3CC3)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1.
What is the InChIKey of N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide?
The InChIKey is ZTUMIRZDMBAMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6S2/c1-4-29-39(33,34)19-7-5-6-18(13-19)30-24-20-11-8-16(21-14-28-26(38-3)31-25(21)37-2)12-22(20)27-15-23(24)40(35,36)32-17-9-10-17/h5-8,11-15,17,29,32H,4,9-10H2,1-3H3,(H,27,30).
What are the key properties of N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide?
N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide has a molecular weight of 584.68 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide is sourced from PubChem (CID 71610734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).