N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide

C23H28N4O4S — CID 23449520

IUPACN-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1NS(=O)(=O)CCCCN1CCOCC1
InChIInChI=1S/C23H28N4O4S/c1-17-8-9-18(22-19-6-2-3-7-20(19)23(28)25-24-22)16-21(17)26-32(29,30)15-5-4-10-27-11-13-31-14-12-27/h2-3,6-9,16,26H,4-5,10-15H2,1H3,(H,25,28)
InChIKeyMXDSZSUHYQQTQO-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.75
Rot. Bonds8

About N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide

N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide (PubChem CID 23449520) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide
PubChem CID23449520
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1NS(=O)(=O)CCCCN1CCOCC1
InChIInChI=1S/C23H28N4O4S/c1-17-8-9-18(22-19-6-2-3-7-20(19)23(28)25-24-22)16-21(17)26-32(29,30)15-5-4-10-27-11-13-31-14-12-27/h2-3,6-9,16,26H,4-5,10-15H2,1H3,(H,25,28)
InChIKeyMXDSZSUHYQQTQO-UHFFFAOYSA-N
XLogP2.75
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-morpholin-4-ylpentanamide;hydrochloride
CID 23449463
4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
CID 3530220
4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449442
4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride
CID 23449490
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449679
2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
CID 23449429
1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride
CID 23449447
N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-pyrrolidin-1-ylpentanamide
CID 23449484
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide
CID 1345082
2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one
CID 663051
3-morpholin-4-yl-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide
CID 118724844

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide?
The IUPAC name of N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide (CID 23449520) is N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide.
What is the SMILES notation for N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide?
The canonical SMILES for N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide is Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1NS(=O)(=O)CCCCN1CCOCC1.
What is the InChIKey of N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide?
The InChIKey is MXDSZSUHYQQTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-17-8-9-18(22-19-6-2-3-7-20(19)23(28)25-24-22)16-21(17)26-32(29,30)15-5-4-10-27-11-13-31-14-12-27/h2-3,6-9,16,26H,4-5,10-15H2,1H3,(H,25,28).
What are the key properties of N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide?
N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide has a molecular weight of 456.57 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide is sourced from PubChem (CID 23449520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).