5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide

C30H33N5O4S — CID 6412329

IUPAC5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC4CCCCC4)c3)c3ccccc23)ccc1OC
InChIInChI=1S/C30H33N5O4S/c1-19-13-14-20(17-27(19)40(37,38)35-21-9-5-4-6-10-21)28-23-11-7-8-12-24(23)29(34-33-28)32-22-15-16-26(39-3)25(18-22)30(36)31-2/h7-8,11-18,21,35H,4-6,9-10H2,1-3H3,(H,31,36)(H,32,34)
InChIKeyYOAKXVNXOUTNJT-UHFFFAOYSA-N
MW559.69 g/mol
LogP5.33
Rot. Bonds8

About 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide

5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide (PubChem CID 6412329) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
PubChem CID6412329
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC4CCCCC4)c3)c3ccccc23)ccc1OC
InChIInChI=1S/C30H33N5O4S/c1-19-13-14-20(17-27(19)40(37,38)35-21-9-5-4-6-10-21)28-23-11-7-8-12-24(23)29(34-33-28)32-22-15-16-26(39-3)25(18-22)30(36)31-2/h7-8,11-18,21,35H,4-6,9-10H2,1-3H3,(H,31,36)(H,32,34)
InChIKeyYOAKXVNXOUTNJT-UHFFFAOYSA-N
XLogP5.33
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
The IUPAC name of 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide (CID 6412329) is 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide is CNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC4CCCCC4)c3)c3ccccc23)ccc1OC.
What is the InChIKey of 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
The InChIKey is YOAKXVNXOUTNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-19-13-14-20(17-27(19)40(37,38)35-21-9-5-4-6-10-21)28-23-11-7-8-12-24(23)29(34-33-28)32-22-15-16-26(39-3)25(18-22)30(36)31-2/h7-8,11-18,21,35H,4-6,9-10H2,1-3H3,(H,31,36)(H,32,34).
What are the key properties of 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide has a molecular weight of 559.69 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 6412329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).