N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine

C27H29N5O3S — CID 6415808

IUPACN-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine
SMILESCOc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)cc1
InChIInChI=1S/C27H29N5O3S/c1-19-8-9-20(18-25(19)36(33,34)32-16-14-31(2)15-17-32)26-23-6-4-5-7-24(23)27(30-29-26)28-21-10-12-22(35-3)13-11-21/h4-13,18H,14-17H2,1-3H3,(H,28,30)
InChIKeyNPNJZWVZBXGOJI-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.29
Rot. Bonds6

About N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine

N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine (PubChem CID 6415808) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine
PubChem CID6415808
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC NameN-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine
SMILESCOc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)cc1
InChIInChI=1S/C27H29N5O3S/c1-19-8-9-20(18-25(19)36(33,34)32-16-14-31(2)15-17-32)26-23-6-4-5-7-24(23)27(30-29-26)28-21-10-12-22(35-3)13-11-21/h4-13,18H,14-17H2,1-3H3,(H,28,30)
InChIKeyNPNJZWVZBXGOJI-UHFFFAOYSA-N
XLogP4.29
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine?
The IUPAC name of N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine (CID 6415808) is N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine?
The canonical SMILES for N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine is COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine?
The InChIKey is NPNJZWVZBXGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-19-8-9-20(18-25(19)36(33,34)32-16-14-31(2)15-17-32)26-23-6-4-5-7-24(23)27(30-29-26)28-21-10-12-22(35-3)13-11-21/h4-13,18H,14-17H2,1-3H3,(H,28,30).
What are the key properties of N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine?
N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine has a molecular weight of 503.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine is sourced from PubChem (CID 6415808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).