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

C27H29N5O2S — CID 1389762

IUPAC4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine
SMILESCc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)c1
InChIInChI=1S/C27H29N5O2S/c1-19-7-6-8-22(17-19)28-27-24-10-5-4-9-23(24)26(29-30-27)21-12-11-20(2)25(18-21)35(33,34)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,30)
InChIKeyNIUJWQUPGYFGPH-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.59
Rot. Bonds5

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

4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine (PubChem CID 1389762) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine
PubChem CID1389762
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine
SMILESCc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)c1
InChIInChI=1S/C27H29N5O2S/c1-19-7-6-8-22(17-19)28-27-24-10-5-4-9-23(24)26(29-30-27)21-12-11-20(2)25(18-21)35(33,34)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,30)
InChIKeyNIUJWQUPGYFGPH-UHFFFAOYSA-N
XLogP4.59
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine?
The IUPAC name of 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine (CID 1389762) is 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine.
What is the SMILES notation for 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine?
The canonical SMILES for 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine is Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)c1.
What is the InChIKey of 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine?
The InChIKey is NIUJWQUPGYFGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-19-7-6-8-22(17-19)28-27-24-10-5-4-9-23(24)26(29-30-27)21-12-11-20(2)25(18-21)35(33,34)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,30).
What are the key properties of 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine?
4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine has a molecular weight of 487.63 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(3-methylphenyl)phthalazin-1-amine is sourced from PubChem (CID 1389762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).