2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide

C32H31N5O4S — CID 6405382

IUPAC2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide
SMILESCNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N[C@H](C)c4ccccc4)c3)c3ccccc23)ccc1OC
InChIInChI=1S/C32H31N5O4S/c1-20-14-15-23(18-29(20)42(39,40)37-21(2)22-10-6-5-7-11-22)30-25-12-8-9-13-26(25)31(36-35-30)34-24-16-17-28(41-4)27(19-24)32(38)33-3/h5-19,21,37H,1-4H3,(H,33,38)(H,34,36)/t21-/m1/s1
InChIKeyRYMVZTJFNCIDCS-OAQYLSRUSA-N
MW581.70 g/mol
LogP5.76
Rot. Bonds9

About 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide

2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide (PubChem CID 6405382) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide.

Molecular Properties

Compound Name2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide
PubChem CID6405382
Molecular FormulaC32H31N5O4S
Molecular Weight581.70 g/mol
Exact Mass581.21
IUPAC Name2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide
SMILESCNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N[C@H](C)c4ccccc4)c3)c3ccccc23)ccc1OC
InChIInChI=1S/C32H31N5O4S/c1-20-14-15-23(18-29(20)42(39,40)37-21(2)22-10-6-5-7-11-22)30-25-12-8-9-13-26(25)31(36-35-30)34-24-16-17-28(41-4)27(19-24)32(38)33-3/h5-19,21,37H,1-4H3,(H,33,38)(H,34,36)/t21-/m1/s1
InChIKeyRYMVZTJFNCIDCS-OAQYLSRUSA-N
XLogP5.76
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
CID 6407167
2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
CID 6413686
5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
CID 1390975
2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)-N-(1-phenylethyl)benzenesulfonamide
CID 2937094
N,2-dimethyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1386159
2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 1290640
5-(4-methoxyphthalazin-1-yl)-N,2-dimethylbenzenesulfonamide
CID 3149668
2-methoxy-4,5-dimethyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 40921810
5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane
CID 158554257
N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 58257305
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 5292464
N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane
CID 159364440

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide?
The IUPAC name of 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide (CID 6405382) is 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide.
What is the SMILES notation for 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide?
The canonical SMILES for 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide is CNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N[C@H](C)c4ccccc4)c3)c3ccccc23)ccc1OC.
What is the InChIKey of 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide?
The InChIKey is RYMVZTJFNCIDCS-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31N5O4S/c1-20-14-15-23(18-29(20)42(39,40)37-21(2)22-10-6-5-7-11-22)30-25-12-8-9-13-26(25)31(36-35-30)34-24-16-17-28(41-4)27(19-24)32(38)33-3/h5-19,21,37H,1-4H3,(H,33,38)(H,34,36)/t21-/m1/s1.
What are the key properties of 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide?
2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide has a molecular weight of 581.70 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide is sourced from PubChem (CID 6405382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).