N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide

C22H22ClN3O4S — CID 50763944

IUPACN-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C22H22ClN3O4S/c1-13-7-9-15(12-18(13)23)26-31(28,29)20-11-14(8-10-19(20)30-2)21-16-5-3-4-6-17(16)22(27)25-24-21/h7-12,26H,3-6H2,1-2H3,(H,25,27)
InChIKeyVFTMHLBMGSDBBS-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.09
Rot. Bonds5

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

N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 50763944) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID50763944
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC NameN-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C22H22ClN3O4S/c1-13-7-9-15(12-18(13)23)26-31(28,29)20-11-14(8-10-19(20)30-2)21-16-5-3-4-6-17(16)22(27)25-24-21/h7-12,26H,3-6H2,1-2H3,(H,25,27)
InChIKeyVFTMHLBMGSDBBS-UHFFFAOYSA-N
XLogP4.09
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611882
N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611891
N-[4-[[2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 46263626
N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763958
N-(3-chloro-4-methylphenyl)-2-methoxy-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
CID 46396248
4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 23611945
N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611957
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611953
N-(3-chloro-4-methylphenyl)-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 146076584
N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
CID 71548812
4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 50763960
N-(3-chloro-4-methoxyphenyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 20974263

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (CID 50763944) is N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is COc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is VFTMHLBMGSDBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-13-7-9-15(12-18(13)23)26-31(28,29)20-11-14(8-10-19(20)30-2)21-16-5-3-4-6-17(16)22(27)25-24-21/h7-12,26H,3-6H2,1-2H3,(H,25,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 459.96 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 50763944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).