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

C24H27N3O5S — CID 23611957

IUPACN-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)c(OC)c1
InChIInChI=1S/C24H27N3O5S/c1-15-9-10-16(23-18-7-5-6-8-19(18)24(28)26-25-23)13-22(15)33(29,30)27(2)20-12-11-17(31-3)14-21(20)32-4/h9-14H,5-8H2,1-4H3,(H,26,28)
InChIKeyWBKPMCKFPVSQBX-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.47
Rot. Bonds6

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

N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 23611957) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID23611957
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)c(OC)c1
InChIInChI=1S/C24H27N3O5S/c1-15-9-10-16(23-18-7-5-6-8-19(18)24(28)26-25-23)13-22(15)33(29,30)27(2)20-12-11-17(31-3)14-21(20)32-4/h9-14H,5-8H2,1-4H3,(H,26,28)
InChIKeyWBKPMCKFPVSQBX-UHFFFAOYSA-N
XLogP3.47
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611891
4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 23611945
2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611938
N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763958
4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 50763960
4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 3085913
N-(2,5-dimethoxyphenyl)-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548447
4-chloro-N-(2,4-dimethoxyphenyl)-N-methylbenzenesulfonamide
CID 99635932
[8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate
CID 87217440
4-[4-(4-fluorophenyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 20570015
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 10214778
5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid
CID 87217734

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (CID 23611957) is N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is WBKPMCKFPVSQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-15-9-10-16(23-18-7-5-6-8-19(18)24(28)26-25-23)13-22(15)33(29,30)27(2)20-12-11-17(31-3)14-21(20)32-4/h9-14H,5-8H2,1-4H3,(H,26,28).
What are the key properties of N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 469.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 23611957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).