N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide

C31H35N5O4S — CID 6404077

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C31H35N5O4S/c1-21-11-12-23(19-27(21)41(39,40)35-31(2,3)20-37)28-25-9-5-6-10-26(25)29(34-33-28)32-24-15-13-22(14-16-24)30(38)36-17-7-4-8-18-36/h5-6,9-16,19,35,37H,4,7-8,17-18,20H2,1-3H3,(H,32,34)
InChIKeyKRXIJTYSMQZFGR-UHFFFAOYSA-N
MW573.72 g/mol
LogP5.02
Rot. Bonds8

About N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide

N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide (PubChem CID 6404077) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide
PubChem CID6404077
Molecular FormulaC31H35N5O4S
Molecular Weight573.72 g/mol
Exact Mass573.24
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C31H35N5O4S/c1-21-11-12-23(19-27(21)41(39,40)35-31(2,3)20-37)28-25-9-5-6-10-26(25)29(34-33-28)32-24-15-13-22(14-16-24)30(38)36-17-7-4-8-18-36/h5-6,9-16,19,35,37H,4,7-8,17-18,20H2,1-3H3,(H,32,34)
InChIKeyKRXIJTYSMQZFGR-UHFFFAOYSA-N
XLogP5.02
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 58257305
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
CID 1073223
2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone
CID 6406985
5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 5292454
N-(4-fluorophenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine
CID 1415597
N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
CID 5292284
5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
CID 1390975
2-methyl-N-phenyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 3330088
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide
CID 1419361
2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1388150
2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
CID 6413686

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide (CID 6404077) is N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide?
The InChIKey is KRXIJTYSMQZFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-21-11-12-23(19-27(21)41(39,40)35-31(2,3)20-37)28-25-9-5-6-10-26(25)29(34-33-28)32-24-15-13-22(14-16-24)30(38)36-17-7-4-8-18-36/h5-6,9-16,19,35,37H,4,7-8,17-18,20H2,1-3H3,(H,32,34).
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide?
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide has a molecular weight of 573.72 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 6404077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).