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

C27H30N6O6S2 — CID 71610736

IUPACN-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(S(=O)(=O)NC(C)C)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIInChI=1S/C27H30N6O6S2/c1-16(2)32-40(34,35)20-7-5-6-19(13-20)30-25-21-11-8-17(22-14-29-27(39-4)31-26(22)38-3)12-23(21)28-15-24(25)41(36,37)33-18-9-10-18/h5-8,11-16,18,32-33H,9-10H2,1-4H3,(H,28,30)
InChIKeyXPRLKGNRZYICDO-UHFFFAOYSA-N
MW598.71 g/mol
LogP3.58
Rot. Bonds11

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

N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide (PubChem CID 71610736) has the molecular formula C27H30N6O6S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide
PubChem CID71610736
Molecular FormulaC27H30N6O6S2
Molecular Weight598.71 g/mol
Exact Mass598.17
IUPAC NameN-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(S(=O)(=O)NC(C)C)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIInChI=1S/C27H30N6O6S2/c1-16(2)32-40(34,35)20-7-5-6-19(13-20)30-25-21-11-8-17(22-14-29-27(39-4)31-26(22)38-3)12-23(21)28-15-24(25)41(36,37)33-18-9-10-18/h5-8,11-16,18,32-33H,9-10H2,1-4H3,(H,28,30)
InChIKeyXPRLKGNRZYICDO-UHFFFAOYSA-N
XLogP3.58
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.71
LogP ≤ 53.58
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-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide?
The IUPAC name of N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide (CID 71610736) is N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide.
What is the SMILES notation for N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide?
The canonical SMILES for N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide is COc1ncc(-c2ccc3c(Nc4cccc(S(=O)(=O)NC(C)C)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1.
What is the InChIKey of N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide?
The InChIKey is XPRLKGNRZYICDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6S2/c1-16(2)32-40(34,35)20-7-5-6-19(13-20)30-25-21-11-8-17(22-14-29-27(39-4)31-26(22)38-3)12-23(21)28-15-24(25)41(36,37)33-18-9-10-18/h5-8,11-16,18,32-33H,9-10H2,1-4H3,(H,28,30).
What are the key properties of N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide?
N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide has a molecular weight of 598.71 g/mol, XLogP of 3.58, 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-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide is sourced from PubChem (CID 71610736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).