N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide

C20H19ClN4O5S — CID 4853170

IUPACN-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C20H19ClN4O5S/c1-24-20(27)15-5-3-2-4-14(15)18(23-24)19(26)22-13-6-7-16(21)17(12-13)31(28,29)25-8-10-30-11-9-25/h2-7,12H,8-11H2,1H3,(H,22,26)
InChIKeyMJRUDPDIEGQIER-UHFFFAOYSA-N
MW462.92 g/mol
LogP1.86
Rot. Bonds4

About N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide

N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 4853170) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID4853170
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC NameN-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C20H19ClN4O5S/c1-24-20(27)15-5-3-2-4-14(15)18(23-24)19(26)22-13-6-7-16(21)17(12-13)31(28,29)25-8-10-30-11-9-25/h2-7,12H,8-11H2,1H3,(H,22,26)
InChIKeyMJRUDPDIEGQIER-UHFFFAOYSA-N
XLogP1.86
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 3921848
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CID 5201076
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 3158002
3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 2083384
3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 3273595
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 4207677
3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 4810706
N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 4857845
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4877474
N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]naphthalene-1-carboxamide
CID 4877853
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 16235321
3-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 44773550

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide (CID 4853170) is N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O.
What is the InChIKey of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is MJRUDPDIEGQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c1-24-20(27)15-5-3-2-4-14(15)18(23-24)19(26)22-13-6-7-16(21)17(12-13)31(28,29)25-8-10-30-11-9-25/h2-7,12H,8-11H2,1H3,(H,22,26).
What are the key properties of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 462.92 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4853170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).