N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine

C25H23ClN4O3S — CID 1390130

IUPACN-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine
SMILESCc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H23ClN4O3S/c1-17-6-7-18(16-23(17)34(31,32)30-12-14-33-15-13-30)24-21-4-2-3-5-22(21)25(29-28-24)27-20-10-8-19(26)9-11-20/h2-11,16H,12-15H2,1H3,(H,27,29)
InChIKeyQQMRWTWDJUXSCK-UHFFFAOYSA-N
MW495.00 g/mol
LogP5.02
Rot. Bonds5

About N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine

N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine (PubChem CID 1390130) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine
PubChem CID1390130
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC NameN-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine
SMILESCc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H23ClN4O3S/c1-17-6-7-18(16-23(17)34(31,32)30-12-14-33-15-13-30)24-21-4-2-3-5-22(21)25(29-28-24)27-20-10-8-19(26)9-11-20/h2-11,16H,12-15H2,1H3,(H,27,29)
InChIKeyQQMRWTWDJUXSCK-UHFFFAOYSA-N
XLogP5.02
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine?
The IUPAC name of N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine (CID 1390130) is N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine is Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine?
The InChIKey is QQMRWTWDJUXSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-17-6-7-18(16-23(17)34(31,32)30-12-14-33-15-13-30)24-21-4-2-3-5-22(21)25(29-28-24)27-20-10-8-19(26)9-11-20/h2-11,16H,12-15H2,1H3,(H,27,29).
What are the key properties of N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine?
N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine has a molecular weight of 495.00 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine is sourced from PubChem (CID 1390130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).