N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide

C23H25N3O5S — CID 23611891

IUPACN-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)c(OC)c1
InChIInChI=1S/C23H25N3O5S/c1-14-8-9-15(22-17-6-4-5-7-18(17)23(27)25-24-22)12-21(14)32(28,29)26-19-11-10-16(30-2)13-20(19)31-3/h8-13,26H,4-7H2,1-3H3,(H,25,27)
InChIKeyANNAYTMKSOCUKQ-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.44
Rot. Bonds6

About N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide

N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 23611891) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID23611891
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)c(OC)c1
InChIInChI=1S/C23H25N3O5S/c1-14-8-9-15(22-17-6-4-5-7-18(17)23(27)25-24-22)12-21(14)32(28,29)26-19-11-10-16(30-2)13-20(19)31-3/h8-13,26H,4-7H2,1-3H3,(H,25,27)
InChIKeyANNAYTMKSOCUKQ-UHFFFAOYSA-N
XLogP3.44
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611957
N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763944
N-(3-chlorophenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611882
N-(2,3-dimethylphenyl)-2-ethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763892
2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611938
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611953
4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 23611945
N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763958
N-(2,4-dimethoxyphenyl)-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 113098643
N-(2,4-dimethoxyphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296225
N-(2,4-dimethoxyphenyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996013
N-(2,4-dimethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 7161235

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (CID 23611891) is N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is ANNAYTMKSOCUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-14-8-9-15(22-17-6-4-5-7-18(17)23(27)25-24-22)12-21(14)32(28,29)26-19-11-10-16(30-2)13-20(19)31-3/h8-13,26H,4-7H2,1-3H3,(H,25,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 455.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 23611891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).