4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide

C28H31N5O4S — CID 6407296

IUPAC4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C28H31N5O4S/c1-18-10-11-20(16-24(18)38(36,37)32-28(2,3)17-34)25-22-8-6-7-9-23(22)26(31-30-25)29-21-14-12-19(13-15-21)27(35)33(4)5/h6-16,32,34H,17H2,1-5H3,(H,29,31)
InChIKeyVRVKLPOHMRDJOT-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.10
Rot. Bonds8

About 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide

4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide (PubChem CID 6407296) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide
PubChem CID6407296
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C28H31N5O4S/c1-18-10-11-20(16-24(18)38(36,37)32-28(2,3)17-34)25-22-8-6-7-9-23(22)26(31-30-25)29-21-14-12-19(13-15-21)27(35)33(4)5/h6-16,32,34H,17H2,1-5H3,(H,29,31)
InChIKeyVRVKLPOHMRDJOT-UHFFFAOYSA-N
XLogP4.10
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide (CID 6407296) is 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide is Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO.
What is the InChIKey of 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is VRVKLPOHMRDJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-18-10-11-20(16-24(18)38(36,37)32-28(2,3)17-34)25-22-8-6-7-9-23(22)26(31-30-25)29-21-14-12-19(13-15-21)27(35)33(4)5/h6-16,32,34H,17H2,1-5H3,(H,29,31).
What are the key properties of 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide?
4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 533.65 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 6407296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).